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/test-de901002/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-de901002/inputs/seq.fa: 1 curr_seq: _GGUCUAGGCAACAGGCAUGUGAUUUCAGGAUCAGGCAUAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUCUAGGCAACAGGCAUGUGAUUUCAGGAUCAGGCAUAG 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: 6, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 4, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 23, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 34 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/test-de901002/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-de901002/inputs/seq.fa: 1 curr_seq: _GGUCUAGGCAACAGGCAUGUGAUUUCAGGAUCAGGCAUAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUCUAGGCAACAGGCAUGUGAUUUCAGGAUCAGGCAUAG 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: 6, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 4, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 23, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 34 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/test-de901002/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-de901002/inputs/seq.fa: 1 curr_seq: _GGUCUAGGCAACAGGCAUGUGAUUUCAGGAUCAGGCAUAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUCUAGGCAACAGGCAUGUGAUUUCAGGAUCAGGCAUAG 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: 6, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 4, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 23, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 34 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/test-de901002/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-de901002/inputs/seq.fa: 1 curr_seq: _GGUCUAGGCAACAGGCAUGUGAUUUCAGGAUCAGGCAUAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUCUAGGCAACAGGCAUGUGAUUUCAGGAUCAGGCAUAG 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: 6, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 4, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 23, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 34 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/test-de901002/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-de901002/inputs/seq.fa: 1 curr_seq: _GGUCUAGGCAACAGGCAUGUGAUUUCAGGAUCAGGCAUAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUCUAGGCAACAGGCAUGUGAUUUCAGGAUCAGGCAUAG 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: 6, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 4, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 23, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 34 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/test-de901002/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-de901002/inputs/seq.fa: 1 curr_seq: _GGUCUAGGCAACAGGCAUGUGAUUUCAGGAUCAGGCAUAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUCUAGGCAACAGGCAUGUGAUUUCAGGAUCAGGCAUAG 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: 6, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 4, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 23, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 34 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/test-de901002/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-de901002/inputs/seq.fa: 1 curr_seq: _GGUCUAGGCAACAGGCAUGUGAUUUCAGGAUCAGGCAUAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUCUAGGCAACAGGCAUGUGAUUUCAGGAUCAGGCAUAG 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: 6, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 4, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 23, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 34 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/test-de901002/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-de901002/inputs/seq.fa: 1 curr_seq: _GGUCUAGGCAACAGGCAUGUGAUUUCAGGAUCAGGCAUAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUCUAGGCAACAGGCAUGUGAUUUCAGGAUCAGGCAUAG 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: 6, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 4, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 23, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 34 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/test-de901002/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-de901002/inputs/seq.fa: 1 curr_seq: _GGUCUAGGCAACAGGCAUGUGAUUUCAGGAUCAGGCAUAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUCUAGGCAACAGGCAUGUGAUUUCAGGAUCAGGCAUAG 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: 6, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 4, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 23, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 34 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/test-de901002/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-de901002/inputs/seq.fa: 1 curr_seq: _GGUCUAGGCAACAGGCAUGUGAUUUCAGGAUCAGGCAUAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUCUAGGCAACAGGCAUGUGAUUUCAGGAUCAGGCAUAG 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: 6, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 4, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 23, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 34 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: 207.585587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 207.585587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.620541 (E_RNA) where: Base-Base interactions energy: -6.575 where: short stacking energy: -6.575 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: 370.206 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 207.585587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 207.585587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.620541 (E_RNA) where: Base-Base interactions energy: -6.575 where: short stacking energy: -6.575 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: 370.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 207.585587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 207.585587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.620541 (E_RNA) where: Base-Base interactions energy: -6.575 where: short stacking energy: -6.575 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: 370.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 207.585587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 207.585587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.620541 (E_RNA) where: Base-Base interactions energy: -6.575 where: short stacking energy: -6.575 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: 370.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 207.585587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 207.585587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.620541 (E_RNA) where: Base-Base interactions energy: -6.575 where: short stacking energy: -6.575 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: 370.206 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 207.585587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 207.585587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.620541 (E_RNA) where: Base-Base interactions energy: -6.575 where: short stacking energy: -6.575 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: 370.206 (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: 1 Temperature: 1.200000 Total energy: 207.585587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 207.585587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.620541 (E_RNA) where: Base-Base interactions energy: -6.575 where: short stacking energy: -6.575 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: 370.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 207.585587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 207.585587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.620541 (E_RNA) where: Base-Base interactions energy: -6.575 where: short stacking energy: -6.575 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: 370.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 207.585587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 207.585587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.620541 (E_RNA) where: Base-Base interactions energy: -6.575 where: short stacking energy: -6.575 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: 370.206 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 207.585587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 207.585587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.620541 (E_RNA) where: Base-Base interactions energy: -6.575 where: short stacking energy: -6.575 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: 370.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -348.545897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.545897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.566263 (E_RNA) where: Base-Base interactions energy: -227.600 where: short stacking energy: -108.953 Base-Backbone interact. energy: -0.871 local terms energy: -126.095110 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -27.514 Dist. restrs. and SS energy: 6.020 (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: 2 Temperature: 0.950000 Total energy: -297.714223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.714223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.381517 (E_RNA) where: Base-Base interactions energy: -188.185 where: short stacking energy: -92.343 Base-Backbone interact. energy: 0.261 local terms energy: -116.457091 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -335.404428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.404428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.011046 (E_RNA) where: Base-Base interactions energy: -226.118 where: short stacking energy: -86.227 Base-Backbone interact. energy: -2.073 local terms energy: -115.820508 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -24.032 Dist. restrs. and SS energy: 8.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -296.089247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.089247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.595708 (E_RNA) where: Base-Base interactions energy: -193.387 where: short stacking energy: -76.960 Base-Backbone interact. energy: -0.609 local terms energy: -105.599182 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -14.525 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -274.051492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.051492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.090925 (E_RNA) where: Base-Base interactions energy: -177.228 where: short stacking energy: -87.655 Base-Backbone interact. energy: -0.436 local terms energy: -100.427166 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -17.257 Dist. restrs. and SS energy: 4.039 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -261.100443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.100443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.233965 (E_RNA) where: Base-Base interactions energy: -157.891 where: short stacking energy: -83.052 Base-Backbone interact. energy: -0.599 local terms energy: -108.743575 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -294.680637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.680637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.732441 (E_RNA) where: Base-Base interactions energy: -193.639 where: short stacking energy: -88.422 Base-Backbone interact. energy: 3.472 local terms energy: -106.564632 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -245.618729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.618729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.706969 (E_RNA) where: Base-Base interactions energy: -146.154 where: short stacking energy: -75.288 Base-Backbone interact. energy: -0.211 local terms energy: -104.341219 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: 5.088 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -278.134781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.134781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.829352 (E_RNA) where: Base-Base interactions energy: -171.662 where: short stacking energy: -67.640 Base-Backbone interact. energy: 0.301 local terms energy: -109.468968 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -21.360 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -273.236308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.236308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.919623 (E_RNA) where: Base-Base interactions energy: -199.238 where: short stacking energy: -75.700 Base-Backbone interact. energy: 1.620 local terms energy: -79.301428 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -12.913 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -18.584 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -393.854488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.854488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.181924 (E_RNA) where: Base-Base interactions energy: -276.587 where: short stacking energy: -120.380 Base-Backbone interact. energy: -0.094 local terms energy: -122.501666 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 5.327 (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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -346.176106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.176106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.405273 (E_RNA) where: Base-Base interactions energy: -229.202 where: short stacking energy: -99.687 Base-Backbone interact. energy: -0.168 local terms energy: -123.034735 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -26.347 Dist. restrs. and SS energy: 6.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -332.023391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.023391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.574219 (E_RNA) where: Base-Base interactions energy: -218.914 where: short stacking energy: -107.578 Base-Backbone interact. energy: 0.119 local terms energy: -117.779912 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -19.757 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -305.071684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.071684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.490756 (E_RNA) where: Base-Base interactions energy: -206.827 where: short stacking energy: -86.544 Base-Backbone interact. energy: -1.647 local terms energy: -102.017718 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -25.240 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -292.071540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.071540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.098185 (E_RNA) where: Base-Base interactions energy: -202.420 where: short stacking energy: -89.910 Base-Backbone interact. energy: -0.251 local terms energy: -94.427730 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -316.203034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.203034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.541199 (E_RNA) where: Base-Base interactions energy: -219.729 where: short stacking energy: -98.675 Base-Backbone interact. energy: -1.193 local terms energy: -97.618831 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -17.850 Dist. restrs. and SS energy: 2.338 (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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -277.143709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.143709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.438264 (E_RNA) where: Base-Base interactions energy: -173.692 where: short stacking energy: -72.665 Base-Backbone interact. energy: -0.310 local terms energy: -105.435792 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -20.611 Dist. restrs. and SS energy: 2.295 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -338.659731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.659731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.066707 (E_RNA) where: Base-Base interactions energy: -227.920 where: short stacking energy: -103.405 Base-Backbone interact. energy: -0.041 local terms energy: -111.105411 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -255.359061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.359061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.461949 (E_RNA) where: Base-Base interactions energy: -166.647 where: short stacking energy: -76.231 Base-Backbone interact. energy: -0.682 local terms energy: -96.132923 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -13.367 Dist. restrs. and SS energy: 8.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -333.103630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.103630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.397280 (E_RNA) where: Base-Base interactions energy: -223.621 where: short stacking energy: -97.113 Base-Backbone interact. energy: -1.169 local terms energy: -109.607121 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -29.162 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -391.406525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.406525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.442810 (E_RNA) where: Base-Base interactions energy: -272.134 where: short stacking energy: -116.082 Base-Backbone interact. energy: -1.080 local terms energy: -121.228232 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 3.036 (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: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -380.935346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.935346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.847736 (E_RNA) where: Base-Base interactions energy: -267.913 where: short stacking energy: -101.140 Base-Backbone interact. energy: 0.038 local terms energy: -114.972600 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -25.026 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: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -376.836683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.836683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.277807 (E_RNA) where: Base-Base interactions energy: -252.015 where: short stacking energy: -101.575 Base-Backbone interact. energy: -1.782 local terms energy: -123.480487 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -30.738 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: 4 Temperature: 1.050000 Total energy: -345.256373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.256373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.069990 (E_RNA) where: Base-Base interactions energy: -232.364 where: short stacking energy: -109.769 Base-Backbone interact. energy: -0.944 local terms energy: -112.761471 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -25.463 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -347.667298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.667298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.997883 (E_RNA) where: Base-Base interactions energy: -237.257 where: short stacking energy: -102.612 Base-Backbone interact. energy: -0.453 local terms energy: -110.288080 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -28.992 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: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -307.760342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.760342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.333570 (E_RNA) where: Base-Base interactions energy: -195.243 where: short stacking energy: -91.692 Base-Backbone interact. energy: -0.201 local terms energy: -116.889144 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -332.042705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.042705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.253054 (E_RNA) where: Base-Base interactions energy: -232.767 where: short stacking energy: -109.237 Base-Backbone interact. energy: -0.602 local terms energy: -99.884206 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -28.774 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -282.976296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.976296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.132089 (E_RNA) where: Base-Base interactions energy: -170.990 where: short stacking energy: -86.938 Base-Backbone interact. energy: -1.413 local terms energy: -113.728931 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -26.260 Dist. restrs. and SS energy: 3.156 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -357.623495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.623495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.312386 (E_RNA) where: Base-Base interactions energy: -240.534 where: short stacking energy: -100.510 Base-Backbone interact. energy: -0.828 local terms energy: -117.950135 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -28.614 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: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -314.325935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.325935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.517754 (E_RNA) where: Base-Base interactions energy: -215.402 where: short stacking energy: -93.399 Base-Backbone interact. energy: -0.283 local terms energy: -99.833051 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -24.241 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -419.232859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.232859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.110118 (E_RNA) where: Base-Base interactions energy: -290.411 where: short stacking energy: -111.850 Base-Backbone interact. energy: -2.015 local terms energy: -128.684454 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -392.143142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.143142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.324220 (E_RNA) where: Base-Base interactions energy: -262.931 where: short stacking energy: -121.843 Base-Backbone interact. energy: -1.376 local terms energy: -128.017521 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -31.167 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: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -397.424009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.424009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.093512 (E_RNA) where: Base-Base interactions energy: -278.018 where: short stacking energy: -108.080 Base-Backbone interact. energy: 0.486 local terms energy: -121.561890 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -379.376754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.376754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.895725 (E_RNA) where: Base-Base interactions energy: -255.596 where: short stacking energy: -103.466 Base-Backbone interact. energy: -0.528 local terms energy: -123.771286 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -30.917 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: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -382.759611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.759611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.226051 (E_RNA) where: Base-Base interactions energy: -256.234 where: short stacking energy: -113.154 Base-Backbone interact. energy: -0.923 local terms energy: -129.069634 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -348.423953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.423953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.188900 (E_RNA) where: Base-Base interactions energy: -227.675 where: short stacking energy: -108.333 Base-Backbone interact. energy: -0.555 local terms energy: -120.959107 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -325.105479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.105479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.652118 (E_RNA) where: Base-Base interactions energy: -222.637 where: short stacking energy: -107.186 Base-Backbone interact. energy: -1.403 local terms energy: -108.611855 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -29.619 Dist. restrs. and SS energy: 7.547 (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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -372.992034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.992034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.129661 (E_RNA) where: Base-Base interactions energy: -253.073 where: short stacking energy: -107.684 Base-Backbone interact. energy: -1.562 local terms energy: -119.494848 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -30.421 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: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -302.359435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.359435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.512417 (E_RNA) where: Base-Base interactions energy: -200.775 where: short stacking energy: -76.125 Base-Backbone interact. energy: -1.463 local terms energy: -102.274046 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -19.793 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -296.543321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.543321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.806532 (E_RNA) where: Base-Base interactions energy: -191.100 where: short stacking energy: -93.459 Base-Backbone interact. energy: -0.067 local terms energy: -107.639492 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -22.917 Dist. restrs. and SS energy: 2.263 (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: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -435.216047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.216047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.487030 (E_RNA) where: Base-Base interactions energy: -297.977 where: short stacking energy: -119.824 Base-Backbone interact. energy: -0.372 local terms energy: -137.137811 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -405.523774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.523774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.877275 (E_RNA) where: Base-Base interactions energy: -272.398 where: short stacking energy: -131.174 Base-Backbone interact. energy: 0.454 local terms energy: -133.933832 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -391.324358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.324358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.771089 (E_RNA) where: Base-Base interactions energy: -279.182 where: short stacking energy: -107.814 Base-Backbone interact. energy: -0.429 local terms energy: -116.160297 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -24.276 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -378.624157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.624157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.990912 (E_RNA) where: Base-Base interactions energy: -244.186 where: short stacking energy: -120.271 Base-Backbone interact. energy: 0.404 local terms energy: -135.209047 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -392.649772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.649772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.070390 (E_RNA) where: Base-Base interactions energy: -279.844 where: short stacking energy: -122.718 Base-Backbone interact. energy: -1.213 local terms energy: -115.013356 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -33.047 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -351.379978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.379978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.003139 (E_RNA) where: Base-Base interactions energy: -239.559 where: short stacking energy: -107.587 Base-Backbone interact. energy: -1.372 local terms energy: -111.071432 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -24.893 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -402.014378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.014378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.862330 (E_RNA) where: Base-Base interactions energy: -279.517 where: short stacking energy: -112.790 Base-Backbone interact. energy: -0.160 local terms energy: -123.185175 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -331.045624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.045624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.422876 (E_RNA) where: Base-Base interactions energy: -222.457 where: short stacking energy: -93.513 Base-Backbone interact. energy: 1.797 local terms energy: -111.762952 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -334.065077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.065077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.591478 (E_RNA) where: Base-Base interactions energy: -236.178 where: short stacking energy: -99.829 Base-Backbone interact. energy: 2.384 local terms energy: -102.797076 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -25.825 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -289.563497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.563497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.045158 (E_RNA) where: Base-Base interactions energy: -185.973 where: short stacking energy: -71.926 Base-Backbone interact. energy: -0.476 local terms energy: -105.596332 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -19.348 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -438.425896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.425896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.979142 (E_RNA) where: Base-Base interactions energy: -300.331 where: short stacking energy: -130.690 Base-Backbone interact. energy: -0.616 local terms energy: -138.031817 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -35.269 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: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -391.846058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.846058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.432476 (E_RNA) where: Base-Base interactions energy: -269.365 where: short stacking energy: -108.923 Base-Backbone interact. energy: -0.396 local terms energy: -124.671915 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -386.332783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.332783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.695172 (E_RNA) where: Base-Base interactions energy: -246.956 where: short stacking energy: -111.802 Base-Backbone interact. energy: -0.537 local terms energy: -139.201832 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -32.528 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: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -404.242763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.242763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.955607 (E_RNA) where: Base-Base interactions energy: -277.980 where: short stacking energy: -114.718 Base-Backbone interact. energy: 0.410 local terms energy: -129.385824 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -367.848360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.848360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.392914 (E_RNA) where: Base-Base interactions energy: -248.084 where: short stacking energy: -107.803 Base-Backbone interact. energy: -0.414 local terms energy: -119.894585 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -30.902 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -393.602541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.602541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.672118 (E_RNA) where: Base-Base interactions energy: -273.463 where: short stacking energy: -119.506 Base-Backbone interact. energy: -0.691 local terms energy: -121.517652 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -37.152 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: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -336.975838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.975838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.155279 (E_RNA) where: Base-Base interactions energy: -223.752 where: short stacking energy: -93.643 Base-Backbone interact. energy: -0.722 local terms energy: -113.680920 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -29.538 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -331.270257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.270257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.944988 (E_RNA) where: Base-Base interactions energy: -216.924 where: short stacking energy: -96.640 Base-Backbone interact. energy: 0.310 local terms energy: -115.331237 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -25.356 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -284.341859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.341859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.495220 (E_RNA) where: Base-Base interactions energy: -189.911 where: short stacking energy: -67.607 Base-Backbone interact. energy: -2.665 local terms energy: -95.919525 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -10.063 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -16.472 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -310.229548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.229548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.888702 (E_RNA) where: Base-Base interactions energy: -204.834 where: short stacking energy: -88.351 Base-Backbone interact. energy: 0.212 local terms energy: -106.267084 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -20.496 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -430.594774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.594774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.091742 (E_RNA) where: Base-Base interactions energy: -283.993 where: short stacking energy: -130.995 Base-Backbone interact. energy: -1.905 local terms energy: -146.193319 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -400.011581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.011581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.591922 (E_RNA) where: Base-Base interactions energy: -285.375 where: short stacking energy: -118.535 Base-Backbone interact. energy: -0.313 local terms energy: -115.904488 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -417.387534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.387534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.930877 (E_RNA) where: Base-Base interactions energy: -272.584 where: short stacking energy: -121.645 Base-Backbone interact. energy: -0.785 local terms energy: -147.562070 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -387.085192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.085192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.392530 (E_RNA) where: Base-Base interactions energy: -257.436 where: short stacking energy: -120.345 Base-Backbone interact. energy: -0.419 local terms energy: -129.537605 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -37.161 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: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -406.801052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.801052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.259394 (E_RNA) where: Base-Base interactions energy: -285.970 where: short stacking energy: -127.351 Base-Backbone interact. energy: -0.485 local terms energy: -123.804382 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -342.275086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.275086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.691278 (E_RNA) where: Base-Base interactions energy: -222.542 where: short stacking energy: -104.790 Base-Backbone interact. energy: -0.099 local terms energy: -124.050370 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -371.478854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.478854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.759494 (E_RNA) where: Base-Base interactions energy: -243.871 where: short stacking energy: -111.254 Base-Backbone interact. energy: -0.651 local terms energy: -127.237495 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -32.562 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: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -339.136324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.136324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.211635 (E_RNA) where: Base-Base interactions energy: -230.365 where: short stacking energy: -102.526 Base-Backbone interact. energy: 1.047 local terms energy: -109.893509 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -32.049 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: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -329.024963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.024963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.861802 (E_RNA) where: Base-Base interactions energy: -225.614 where: short stacking energy: -108.917 Base-Backbone interact. energy: -1.577 local terms energy: -102.671100 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -31.690 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -309.812002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.812002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.446670 (E_RNA) where: Base-Base interactions energy: -205.878 where: short stacking energy: -96.659 Base-Backbone interact. energy: -1.222 local terms energy: -104.346215 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -436.700538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.700538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.965834 (E_RNA) where: Base-Base interactions energy: -298.665 where: short stacking energy: -125.886 Base-Backbone interact. energy: -0.620 local terms energy: -138.680537 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -420.359153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.359153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.574718 (E_RNA) where: Base-Base interactions energy: -285.403 where: short stacking energy: -120.946 Base-Backbone interact. energy: -1.488 local terms energy: -136.683803 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -405.375950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.375950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.523740 (E_RNA) where: Base-Base interactions energy: -283.894 where: short stacking energy: -121.189 Base-Backbone interact. energy: -1.000 local terms energy: -120.630068 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -28.991 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: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -407.104147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.104147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.172048 (E_RNA) where: Base-Base interactions energy: -282.163 where: short stacking energy: -124.937 Base-Backbone interact. energy: -0.792 local terms energy: -128.217426 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -368.901368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.901368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.012981 (E_RNA) where: Base-Base interactions energy: -250.085 where: short stacking energy: -120.013 Base-Backbone interact. energy: -0.051 local terms energy: -118.876622 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -31.917 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: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -360.019564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.019564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.319660 (E_RNA) where: Base-Base interactions energy: -240.452 where: short stacking energy: -117.777 Base-Backbone interact. energy: -0.383 local terms energy: -120.484664 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -338.795073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.795073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.539327 (E_RNA) where: Base-Base interactions energy: -222.788 where: short stacking energy: -102.252 Base-Backbone interact. energy: -0.070 local terms energy: -116.681128 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -333.727896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.727896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.054404 (E_RNA) where: Base-Base interactions energy: -221.654 where: short stacking energy: -98.183 Base-Backbone interact. energy: -0.316 local terms energy: -112.083628 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -26.406 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -300.248049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.248049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.789749 (E_RNA) where: Base-Base interactions energy: -201.130 where: short stacking energy: -81.468 Base-Backbone interact. energy: -0.840 local terms energy: -98.818978 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -23.109 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: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -308.414696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.414696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.986018 (E_RNA) where: Base-Base interactions energy: -197.936 where: short stacking energy: -87.946 Base-Backbone interact. energy: -1.195 local terms energy: -109.855467 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -27.346 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: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -443.785009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.785009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.986694 (E_RNA) where: Base-Base interactions energy: -304.473 where: short stacking energy: -123.138 Base-Backbone interact. energy: 0.851 local terms energy: -140.364287 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -35.897 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: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -417.890378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.890378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.549888 (E_RNA) where: Base-Base interactions energy: -285.718 where: short stacking energy: -128.563 Base-Backbone interact. energy: -0.842 local terms energy: -134.990199 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -32.613 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -419.925632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.925632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.550851 (E_RNA) where: Base-Base interactions energy: -283.278 where: short stacking energy: -124.794 Base-Backbone interact. energy: 0.265 local terms energy: -140.538179 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -398.742838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.742838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.415764 (E_RNA) where: Base-Base interactions energy: -269.597 where: short stacking energy: -109.791 Base-Backbone interact. energy: -0.209 local terms energy: -129.609918 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -368.534115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.534115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.844229 (E_RNA) where: Base-Base interactions energy: -250.474 where: short stacking energy: -115.267 Base-Backbone interact. energy: -0.208 local terms energy: -118.162540 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -30.201 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: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -375.114547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.114547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.208693 (E_RNA) where: Base-Base interactions energy: -247.885 where: short stacking energy: -110.983 Base-Backbone interact. energy: -0.616 local terms energy: -126.707937 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -30.063 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: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -356.122351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.122351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.834364 (E_RNA) where: Base-Base interactions energy: -240.144 where: short stacking energy: -108.871 Base-Backbone interact. energy: -0.684 local terms energy: -116.007026 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -30.339 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: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -344.236484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.236484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.835302 (E_RNA) where: Base-Base interactions energy: -217.760 where: short stacking energy: -91.030 Base-Backbone interact. energy: -1.534 local terms energy: -125.542029 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -27.553 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -326.951500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.951500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.418394 (E_RNA) where: Base-Base interactions energy: -211.539 where: short stacking energy: -98.606 Base-Backbone interact. energy: 1.868 local terms energy: -117.746884 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -27.370 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: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -335.032909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.032909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.773021 (E_RNA) where: Base-Base interactions energy: -213.636 where: short stacking energy: -97.163 Base-Backbone interact. energy: -0.840 local terms energy: -121.296950 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -445.024847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.024847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.422791 (E_RNA) where: Base-Base interactions energy: -305.333 where: short stacking energy: -124.613 Base-Backbone interact. energy: 0.389 local terms energy: -140.478273 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -36.285 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -436.112106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.112106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.279274 (E_RNA) where: Base-Base interactions energy: -310.537 where: short stacking energy: -126.861 Base-Backbone interact. energy: -0.041 local terms energy: -128.700624 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -402.265940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.265940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.912191 (E_RNA) where: Base-Base interactions energy: -271.389 where: short stacking energy: -100.738 Base-Backbone interact. energy: -0.723 local terms energy: -132.799914 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -29.462 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -387.288153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.288153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.899003 (E_RNA) where: Base-Base interactions energy: -262.041 where: short stacking energy: -118.398 Base-Backbone interact. energy: -1.473 local terms energy: -124.385578 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -33.330 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: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -395.982304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.982304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.504693 (E_RNA) where: Base-Base interactions energy: -279.273 where: short stacking energy: -109.523 Base-Backbone interact. energy: -1.050 local terms energy: -116.181562 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -27.344 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -352.192075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.192075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.251201 (E_RNA) where: Base-Base interactions energy: -234.274 where: short stacking energy: -110.679 Base-Backbone interact. energy: -0.092 local terms energy: -118.884822 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -387.011293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.011293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.931898 (E_RNA) where: Base-Base interactions energy: -268.835 where: short stacking energy: -105.009 Base-Backbone interact. energy: -0.274 local terms energy: -120.822862 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -28.606 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -339.627728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.627728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.433053 (E_RNA) where: Base-Base interactions energy: -222.302 where: short stacking energy: -100.137 Base-Backbone interact. energy: -0.313 local terms energy: -117.817405 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -329.363719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.363719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.207684 (E_RNA) where: Base-Base interactions energy: -226.842 where: short stacking energy: -103.191 Base-Backbone interact. energy: -0.197 local terms energy: -104.169157 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -294.824711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.824711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.269050 (E_RNA) where: Base-Base interactions energy: -184.501 where: short stacking energy: -83.608 Base-Backbone interact. energy: -0.095 local terms energy: -111.672819 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -18.867 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -456.077824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.077824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.668110 (E_RNA) where: Base-Base interactions energy: -307.665 where: short stacking energy: -117.822 Base-Backbone interact. energy: -0.305 local terms energy: -150.697871 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -421.573437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.573437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.393592 (E_RNA) where: Base-Base interactions energy: -290.474 where: short stacking energy: -133.905 Base-Backbone interact. energy: -0.264 local terms energy: -131.655793 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -38.267 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: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -383.461292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.461292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.037394 (E_RNA) where: Base-Base interactions energy: -243.681 where: short stacking energy: -120.664 Base-Backbone interact. energy: -1.826 local terms energy: -138.529643 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -403.404748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.404748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.643087 (E_RNA) where: Base-Base interactions energy: -284.097 where: short stacking energy: -124.920 Base-Backbone interact. energy: 0.338 local terms energy: -124.884639 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 5.238 (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: 12 Temperature: 1.100000 Total energy: -386.827408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.827408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.600854 (E_RNA) where: Base-Base interactions energy: -261.428 where: short stacking energy: -108.232 Base-Backbone interact. energy: 0.143 local terms energy: -126.315420 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -359.605139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.605139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.851721 (E_RNA) where: Base-Base interactions energy: -227.494 where: short stacking energy: -104.997 Base-Backbone interact. energy: -0.535 local terms energy: -131.822928 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -28.254 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: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -381.306495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.306495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.778423 (E_RNA) where: Base-Base interactions energy: -262.995 where: short stacking energy: -112.539 Base-Backbone interact. energy: -0.896 local terms energy: -120.888076 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -342.112882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.112882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.184958 (E_RNA) where: Base-Base interactions energy: -226.755 where: short stacking energy: -107.079 Base-Backbone interact. energy: 1.053 local terms energy: -117.483045 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -25.884 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: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -319.073187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.073187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.929972 (E_RNA) where: Base-Base interactions energy: -203.878 where: short stacking energy: -81.510 Base-Backbone interact. energy: -0.199 local terms energy: -115.853104 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -25.707 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: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -302.884326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.884326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.504880 (E_RNA) where: Base-Base interactions energy: -195.579 where: short stacking energy: -79.087 Base-Backbone interact. energy: -0.100 local terms energy: -108.825564 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -17.397 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: 1, replica: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -442.212855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.212855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.714865 (E_RNA) where: Base-Base interactions energy: -301.148 where: short stacking energy: -124.699 Base-Backbone interact. energy: -0.677 local terms energy: -143.889616 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -431.760484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.760484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.967786 (E_RNA) where: Base-Base interactions energy: -293.935 where: short stacking energy: -136.210 Base-Backbone interact. energy: -0.401 local terms energy: -137.632037 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -40.406 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: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -376.207010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.207010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.581452 (E_RNA) where: Base-Base interactions energy: -250.156 where: short stacking energy: -113.626 Base-Backbone interact. energy: -0.032 local terms energy: -126.393648 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -28.128 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: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -408.790170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.790170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.054473 (E_RNA) where: Base-Base interactions energy: -283.151 where: short stacking energy: -117.177 Base-Backbone interact. energy: -0.654 local terms energy: -129.249106 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -390.925827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.925827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.716625 (E_RNA) where: Base-Base interactions energy: -266.901 where: short stacking energy: -105.796 Base-Backbone interact. energy: -0.564 local terms energy: -124.252000 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -393.447078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.447078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.768287 (E_RNA) where: Base-Base interactions energy: -267.532 where: short stacking energy: -117.172 Base-Backbone interact. energy: -0.281 local terms energy: -126.955691 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -350.137407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.137407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.733520 (E_RNA) where: Base-Base interactions energy: -231.746 where: short stacking energy: -110.222 Base-Backbone interact. energy: -0.617 local terms energy: -119.370082 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -341.704440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.704440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.265734 (E_RNA) where: Base-Base interactions energy: -226.853 where: short stacking energy: -102.553 Base-Backbone interact. energy: -0.322 local terms energy: -115.090563 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -31.240 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -317.569811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.569811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.457487 (E_RNA) where: Base-Base interactions energy: -216.935 where: short stacking energy: -107.481 Base-Backbone interact. energy: -0.253 local terms energy: -102.269091 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -25.139 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -300.231883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.231883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.303912 (E_RNA) where: Base-Base interactions energy: -198.704 where: short stacking energy: -94.444 Base-Backbone interact. energy: 1.070 local terms energy: -104.669939 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -11.717 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -29.817 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -440.677842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.677842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.011571 (E_RNA) where: Base-Base interactions energy: -297.176 where: short stacking energy: -134.630 Base-Backbone interact. energy: -1.099 local terms energy: -146.736133 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -416.210034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.210034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.613176 (E_RNA) where: Base-Base interactions energy: -284.713 where: short stacking energy: -129.456 Base-Backbone interact. energy: -0.648 local terms energy: -131.252908 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -419.447246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.447246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.054011 (E_RNA) where: Base-Base interactions energy: -295.551 where: short stacking energy: -123.948 Base-Backbone interact. energy: 0.786 local terms energy: -128.289375 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -372.091111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.091111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.443927 (E_RNA) where: Base-Base interactions energy: -247.159 where: short stacking energy: -103.669 Base-Backbone interact. energy: -0.077 local terms energy: -125.207752 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -31.501 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: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -400.331557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.331557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.148703 (E_RNA) where: Base-Base interactions energy: -279.050 where: short stacking energy: -102.461 Base-Backbone interact. energy: -0.065 local terms energy: -122.034167 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -26.729 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -391.618939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.618939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.740338 (E_RNA) where: Base-Base interactions energy: -283.895 where: short stacking energy: -117.602 Base-Backbone interact. energy: -0.155 local terms energy: -108.690467 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -334.935163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.935163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.028477 (E_RNA) where: Base-Base interactions energy: -210.133 where: short stacking energy: -98.571 Base-Backbone interact. energy: -0.051 local terms energy: -127.844372 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -334.620807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.620807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.612786 (E_RNA) where: Base-Base interactions energy: -225.086 where: short stacking energy: -101.722 Base-Backbone interact. energy: 1.948 local terms energy: -114.474036 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -29.043 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -325.832013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.832013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.471334 (E_RNA) where: Base-Base interactions energy: -208.063 where: short stacking energy: -95.410 Base-Backbone interact. energy: -1.070 local terms energy: -118.338434 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -310.107246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.107246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.941453 (E_RNA) where: Base-Base interactions energy: -211.922 where: short stacking energy: -98.810 Base-Backbone interact. energy: 7.038 local terms energy: -106.057497 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -441.472204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.472204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.958026 (E_RNA) where: Base-Base interactions energy: -308.683 where: short stacking energy: -127.573 Base-Backbone interact. energy: -0.796 local terms energy: -135.478648 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -407.907525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.907525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.020795 (E_RNA) where: Base-Base interactions energy: -261.761 where: short stacking energy: -123.218 Base-Backbone interact. energy: -3.015 local terms energy: -143.244931 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -35.577 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: 15 Temperature: 1.000000 Total energy: -410.376447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.376447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.604112 (E_RNA) where: Base-Base interactions energy: -279.734 where: short stacking energy: -123.938 Base-Backbone interact. energy: -0.083 local terms energy: -133.786407 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -412.224540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.224540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.804707 (E_RNA) where: Base-Base interactions energy: -288.043 where: short stacking energy: -117.064 Base-Backbone interact. energy: -1.316 local terms energy: -123.446152 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -370.021035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.021035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.482804 (E_RNA) where: Base-Base interactions energy: -235.654 where: short stacking energy: -114.678 Base-Backbone interact. energy: -1.150 local terms energy: -133.678788 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -340.783278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.783278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.794786 (E_RNA) where: Base-Base interactions energy: -227.261 where: short stacking energy: -101.076 Base-Backbone interact. energy: -1.845 local terms energy: -114.688720 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -373.376661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.376661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.636779 (E_RNA) where: Base-Base interactions energy: -257.567 where: short stacking energy: -98.327 Base-Backbone interact. energy: 1.403 local terms energy: -120.472683 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -24.590 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -344.340703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.340703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.609757 (E_RNA) where: Base-Base interactions energy: -225.801 where: short stacking energy: -113.539 Base-Backbone interact. energy: -0.776 local terms energy: -119.032901 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -29.821 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -348.249943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.249943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.652350 (E_RNA) where: Base-Base interactions energy: -233.798 where: short stacking energy: -99.460 Base-Backbone interact. energy: -0.474 local terms energy: -118.380191 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -27.014 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -291.125539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.125539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.157433 (E_RNA) where: Base-Base interactions energy: -197.694 where: short stacking energy: -87.502 Base-Backbone interact. energy: 2.866 local terms energy: -100.328990 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -20.104 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -420.285488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.285488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.135827 (E_RNA) where: Base-Base interactions energy: -284.162 where: short stacking energy: -121.102 Base-Backbone interact. energy: -0.569 local terms energy: -136.404343 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -428.563597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.563597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.822983 (E_RNA) where: Base-Base interactions energy: -295.804 where: short stacking energy: -118.337 Base-Backbone interact. energy: -0.912 local terms energy: -135.106547 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 3.259 (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: 16 Temperature: 1.000000 Total energy: -432.709999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.709999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.530787 (E_RNA) where: Base-Base interactions energy: -306.136 where: short stacking energy: -107.695 Base-Backbone interact. energy: -0.783 local terms energy: -126.611467 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -29.602 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -402.501009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.501009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.380654 (E_RNA) where: Base-Base interactions energy: -262.975 where: short stacking energy: -115.728 Base-Backbone interact. energy: 0.790 local terms energy: -144.196120 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -31.819 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -366.106782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.106782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.458114 (E_RNA) where: Base-Base interactions energy: -249.012 where: short stacking energy: -117.093 Base-Backbone interact. energy: -0.058 local terms energy: -117.387836 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -25.984 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: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -366.617360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.617360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.019935 (E_RNA) where: Base-Base interactions energy: -236.515 where: short stacking energy: -96.902 Base-Backbone interact. energy: 0.270 local terms energy: -130.774429 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -31.655 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -372.719748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.719748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.216960 (E_RNA) where: Base-Base interactions energy: -256.742 where: short stacking energy: -104.351 Base-Backbone interact. energy: -0.074 local terms energy: -118.400961 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -337.504139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.504139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.833165 (E_RNA) where: Base-Base interactions energy: -221.791 where: short stacking energy: -107.650 Base-Backbone interact. energy: -0.714 local terms energy: -115.327760 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -29.623 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: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -351.161387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.161387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.764247 (E_RNA) where: Base-Base interactions energy: -240.457 where: short stacking energy: -94.720 Base-Backbone interact. energy: -0.446 local terms energy: -111.860521 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -27.652 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: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -300.560398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.560398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.080916 (E_RNA) where: Base-Base interactions energy: -196.551 where: short stacking energy: -97.066 Base-Backbone interact. energy: -0.983 local terms energy: -109.546995 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -428.506774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.506774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.141441 (E_RNA) where: Base-Base interactions energy: -287.464 where: short stacking energy: -134.729 Base-Backbone interact. energy: -0.059 local terms energy: -141.618589 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -426.829947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.829947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.394877 (E_RNA) where: Base-Base interactions energy: -286.871 where: short stacking energy: -130.418 Base-Backbone interact. energy: -0.537 local terms energy: -142.986372 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -413.455499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.455499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.587175 (E_RNA) where: Base-Base interactions energy: -286.914 where: short stacking energy: -115.162 Base-Backbone interact. energy: -1.137 local terms energy: -126.536800 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -31.469 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -395.708236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.708236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.342815 (E_RNA) where: Base-Base interactions energy: -269.432 where: short stacking energy: -121.079 Base-Backbone interact. energy: -0.544 local terms energy: -129.367072 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -29.820 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: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -360.414848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.414848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.993452 (E_RNA) where: Base-Base interactions energy: -234.056 where: short stacking energy: -105.244 Base-Backbone interact. energy: -1.173 local terms energy: -126.764638 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -29.594 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -384.196781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.196781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.140207 (E_RNA) where: Base-Base interactions energy: -275.372 where: short stacking energy: -107.543 Base-Backbone interact. energy: -1.352 local terms energy: -109.416953 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -370.016080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.016080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.005699 (E_RNA) where: Base-Base interactions energy: -258.619 where: short stacking energy: -110.995 Base-Backbone interact. energy: -0.342 local terms energy: -114.045330 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -341.327390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.327390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.075551 (E_RNA) where: Base-Base interactions energy: -235.220 where: short stacking energy: -104.282 Base-Backbone interact. energy: -0.094 local terms energy: -109.761967 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -321.383238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.383238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.452655 (E_RNA) where: Base-Base interactions energy: -214.195 where: short stacking energy: -100.599 Base-Backbone interact. energy: -0.715 local terms energy: -107.542124 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -285.793551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.793551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.261578 (E_RNA) where: Base-Base interactions energy: -184.422 where: short stacking energy: -83.633 Base-Backbone interact. energy: -0.429 local terms energy: -103.409706 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -19.459 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -427.692567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.692567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.230529 (E_RNA) where: Base-Base interactions energy: -294.941 where: short stacking energy: -129.092 Base-Backbone interact. energy: 2.061 local terms energy: -138.350573 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -426.303632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.303632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.410807 (E_RNA) where: Base-Base interactions energy: -299.296 where: short stacking energy: -124.981 Base-Backbone interact. energy: -0.473 local terms energy: -127.641753 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -429.876992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.876992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.111683 (E_RNA) where: Base-Base interactions energy: -308.739 where: short stacking energy: -131.991 Base-Backbone interact. energy: 0.269 local terms energy: -122.641641 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -400.587075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.587075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.066736 (E_RNA) where: Base-Base interactions energy: -271.363 where: short stacking energy: -107.398 Base-Backbone interact. energy: -0.194 local terms energy: -132.510036 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -30.718 Dist. restrs. and SS energy: 3.480 (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: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -405.343175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.343175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.332280 (E_RNA) where: Base-Base interactions energy: -284.921 where: short stacking energy: -112.278 Base-Backbone interact. energy: -0.251 local terms energy: -121.159860 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -375.989245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.989245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.629239 (E_RNA) where: Base-Base interactions energy: -263.425 where: short stacking energy: -108.283 Base-Backbone interact. energy: 0.116 local terms energy: -116.320366 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 3.640 (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: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -377.076210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.076210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.241330 (E_RNA) where: Base-Base interactions energy: -256.512 where: short stacking energy: -102.394 Base-Backbone interact. energy: -0.323 local terms energy: -124.406561 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -25.887 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: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -362.027836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.027836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.006085 (E_RNA) where: Base-Base interactions energy: -248.612 where: short stacking energy: -105.588 Base-Backbone interact. energy: -0.285 local terms energy: -114.108930 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -26.619 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -290.011664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.011664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.361732 (E_RNA) where: Base-Base interactions energy: -186.792 where: short stacking energy: -90.039 Base-Backbone interact. energy: -0.190 local terms energy: -108.379221 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 5.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -308.112649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.112649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.148650 (E_RNA) where: Base-Base interactions energy: -202.705 where: short stacking energy: -91.538 Base-Backbone interact. energy: -0.119 local terms energy: -106.324003 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -24.729 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -437.432867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.432867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.640025 (E_RNA) where: Base-Base interactions energy: -293.167 where: short stacking energy: -121.619 Base-Backbone interact. energy: 1.066 local terms energy: -148.538290 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -438.446261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.446261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.758669 (E_RNA) where: Base-Base interactions energy: -311.675 where: short stacking energy: -111.666 Base-Backbone interact. energy: -0.600 local terms energy: -127.483712 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -420.790006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.790006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.477140 (E_RNA) where: Base-Base interactions energy: -293.530 where: short stacking energy: -113.494 Base-Backbone interact. energy: 0.135 local terms energy: -128.081807 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -415.419757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.419757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.186991 (E_RNA) where: Base-Base interactions energy: -281.435 where: short stacking energy: -122.318 Base-Backbone interact. energy: -0.388 local terms energy: -135.363949 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -34.796 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: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -395.614640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.614640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.942542 (E_RNA) where: Base-Base interactions energy: -263.823 where: short stacking energy: -120.366 Base-Backbone interact. energy: -0.836 local terms energy: -133.283381 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -377.168643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.168643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.816581 (E_RNA) where: Base-Base interactions energy: -255.935 where: short stacking energy: -115.102 Base-Backbone interact. energy: -0.662 local terms energy: -124.219569 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -31.760 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: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -366.169575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.169575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.770251 (E_RNA) where: Base-Base interactions energy: -257.235 where: short stacking energy: -109.022 Base-Backbone interact. energy: -0.401 local terms energy: -111.134370 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -316.291265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.291265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.964304 (E_RNA) where: Base-Base interactions energy: -206.381 where: short stacking energy: -110.467 Base-Backbone interact. energy: -0.148 local terms energy: -114.435345 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -25.285 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -324.959173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.959173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.141918 (E_RNA) where: Base-Base interactions energy: -215.444 where: short stacking energy: -101.217 Base-Backbone interact. energy: -0.422 local terms energy: -110.275262 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -25.862 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -330.034653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.034653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.587302 (E_RNA) where: Base-Base interactions energy: -223.217 where: short stacking energy: -101.778 Base-Backbone interact. energy: 0.889 local terms energy: -108.259336 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -29.187 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: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -428.977478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.977478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.073607 (E_RNA) where: Base-Base interactions energy: -294.519 where: short stacking energy: -115.816 Base-Backbone interact. energy: -0.531 local terms energy: -135.023594 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -433.583878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.583878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.880859 (E_RNA) where: Base-Base interactions energy: -295.162 where: short stacking energy: -125.029 Base-Backbone interact. energy: -2.328 local terms energy: -139.391216 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -438.900218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.900218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.542645 (E_RNA) where: Base-Base interactions energy: -311.638 where: short stacking energy: -124.298 Base-Backbone interact. energy: 0.198 local terms energy: -131.103123 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -406.721526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.721526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.252864 (E_RNA) where: Base-Base interactions energy: -268.980 where: short stacking energy: -126.618 Base-Backbone interact. energy: -0.384 local terms energy: -137.889569 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -39.572 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: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -385.513290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.513290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.696618 (E_RNA) where: Base-Base interactions energy: -272.310 where: short stacking energy: -112.486 Base-Backbone interact. energy: -0.282 local terms energy: -116.105073 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -26.752 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -378.251654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.251654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.615495 (E_RNA) where: Base-Base interactions energy: -257.458 where: short stacking energy: -100.741 Base-Backbone interact. energy: -0.121 local terms energy: -125.036431 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -27.334 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -362.477202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.477202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.051182 (E_RNA) where: Base-Base interactions energy: -241.151 where: short stacking energy: -101.059 Base-Backbone interact. energy: -0.891 local terms energy: -125.009009 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -314.105974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.105974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.686310 (E_RNA) where: Base-Base interactions energy: -219.245 where: short stacking energy: -103.150 Base-Backbone interact. energy: -0.424 local terms energy: -96.017829 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -25.653 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -310.775625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.775625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.746136 (E_RNA) where: Base-Base interactions energy: -200.528 where: short stacking energy: -87.584 Base-Backbone interact. energy: -0.099 local terms energy: -111.118778 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -20.929 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -337.712001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.712001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.157279 (E_RNA) where: Base-Base interactions energy: -223.886 where: short stacking energy: -110.357 Base-Backbone interact. energy: -0.108 local terms energy: -114.163099 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -30.131 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: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -431.528357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.528357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.464938 (E_RNA) where: Base-Base interactions energy: -297.511 where: short stacking energy: -136.431 Base-Backbone interact. energy: -0.212 local terms energy: -134.741200 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -437.869714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.869714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.596783 (E_RNA) where: Base-Base interactions energy: -307.375 where: short stacking energy: -129.023 Base-Backbone interact. energy: -1.132 local terms energy: -133.089634 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -30.402 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -413.087155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.087155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.487230 (E_RNA) where: Base-Base interactions energy: -280.375 where: short stacking energy: -114.440 Base-Backbone interact. energy: -1.736 local terms energy: -135.375743 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -402.855450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.855450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.502075 (E_RNA) where: Base-Base interactions energy: -271.321 where: short stacking energy: -129.171 Base-Backbone interact. energy: -0.414 local terms energy: -131.767523 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -382.549969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.549969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.510232 (E_RNA) where: Base-Base interactions energy: -262.544 where: short stacking energy: -108.962 Base-Backbone interact. energy: -0.244 local terms energy: -122.722325 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -368.907412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.907412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.100683 (E_RNA) where: Base-Base interactions energy: -255.898 where: short stacking energy: -107.038 Base-Backbone interact. energy: -0.204 local terms energy: -115.998337 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -23.887 Dist. restrs. and SS energy: 3.193 (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: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -351.484001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.484001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.861859 (E_RNA) where: Base-Base interactions energy: -225.434 where: short stacking energy: -106.018 Base-Backbone interact. energy: -0.729 local terms energy: -125.698786 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -25.644 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: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -340.800946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.800946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.639372 (E_RNA) where: Base-Base interactions energy: -215.163 where: short stacking energy: -95.874 Base-Backbone interact. energy: -1.224 local terms energy: -125.252930 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -27.681 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -319.423527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.423527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.259348 (E_RNA) where: Base-Base interactions energy: -213.423 where: short stacking energy: -92.236 Base-Backbone interact. energy: -0.394 local terms energy: -107.442258 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -21.858 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: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -301.694912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.694912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.952743 (E_RNA) where: Base-Base interactions energy: -201.331 where: short stacking energy: -82.581 Base-Backbone interact. energy: 0.142 local terms energy: -102.763931 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -438.977743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.977743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.145129 (E_RNA) where: Base-Base interactions energy: -296.766 where: short stacking energy: -126.243 Base-Backbone interact. energy: -1.060 local terms energy: -143.319344 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -426.707477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.707477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.857504 (E_RNA) where: Base-Base interactions energy: -293.093 where: short stacking energy: -128.175 Base-Backbone interact. energy: -0.054 local terms energy: -136.710591 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -407.597356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.597356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.816068 (E_RNA) where: Base-Base interactions energy: -273.412 where: short stacking energy: -119.092 Base-Backbone interact. energy: 0.084 local terms energy: -137.488075 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -407.040111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.040111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.417552 (E_RNA) where: Base-Base interactions energy: -271.243 where: short stacking energy: -135.094 Base-Backbone interact. energy: -0.356 local terms energy: -135.818520 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -391.297355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.297355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.880860 (E_RNA) where: Base-Base interactions energy: -272.891 where: short stacking energy: -120.284 Base-Backbone interact. energy: -0.097 local terms energy: -122.893635 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -380.476704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.476704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.011331 (E_RNA) where: Base-Base interactions energy: -253.630 where: short stacking energy: -103.356 Base-Backbone interact. energy: -0.272 local terms energy: -130.109845 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -338.014891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.014891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.096168 (E_RNA) where: Base-Base interactions energy: -220.952 where: short stacking energy: -102.312 Base-Backbone interact. energy: 0.665 local terms energy: -119.809412 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 2.081 (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: 22 Temperature: 1.250000 Total energy: -335.267303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.267303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.554332 (E_RNA) where: Base-Base interactions energy: -224.815 where: short stacking energy: -104.667 Base-Backbone interact. energy: 1.630 local terms energy: -112.369552 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -29.801 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: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -307.399501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.399501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.136700 (E_RNA) where: Base-Base interactions energy: -196.634 where: short stacking energy: -102.202 Base-Backbone interact. energy: -0.092 local terms energy: -117.410965 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -28.240 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -295.562278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.562278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.643905 (E_RNA) where: Base-Base interactions energy: -197.006 where: short stacking energy: -77.327 Base-Backbone interact. energy: -0.361 local terms energy: -99.276740 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -9.254 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -437.287424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.287424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.862536 (E_RNA) where: Base-Base interactions energy: -290.729 where: short stacking energy: -132.004 Base-Backbone interact. energy: -0.710 local terms energy: -148.422877 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -419.980912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.980912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.141616 (E_RNA) where: Base-Base interactions energy: -297.758 where: short stacking energy: -130.645 Base-Backbone interact. energy: 1.514 local terms energy: -126.896921 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -402.137351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.137351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.198613 (E_RNA) where: Base-Base interactions energy: -280.559 where: short stacking energy: -101.422 Base-Backbone interact. energy: -0.918 local terms energy: -121.721363 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -24.734 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -434.402563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.402563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.677391 (E_RNA) where: Base-Base interactions energy: -291.400 where: short stacking energy: -136.812 Base-Backbone interact. energy: -1.306 local terms energy: -141.971786 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -39.192 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: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -405.941571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.941571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.960680 (E_RNA) where: Base-Base interactions energy: -275.934 where: short stacking energy: -108.995 Base-Backbone interact. energy: 2.458 local terms energy: -133.484261 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -387.118301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.118301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.714263 (E_RNA) where: Base-Base interactions energy: -266.234 where: short stacking energy: -118.473 Base-Backbone interact. energy: -0.538 local terms energy: -120.943176 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -31.306 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: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -351.197531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.197531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.538364 (E_RNA) where: Base-Base interactions energy: -233.004 where: short stacking energy: -97.820 Base-Backbone interact. energy: -0.113 local terms energy: -118.420805 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -26.801 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: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -320.461357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.461357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.096455 (E_RNA) where: Base-Base interactions energy: -210.259 where: short stacking energy: -92.650 Base-Backbone interact. energy: -0.877 local terms energy: -109.959912 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -21.024 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: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -312.787897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.787897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.944465 (E_RNA) where: Base-Base interactions energy: -207.954 where: short stacking energy: -91.189 Base-Backbone interact. energy: -0.975 local terms energy: -107.015902 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -23.307 Dist. restrs. and SS energy: 3.157 (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: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -304.886467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.886467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.926906 (E_RNA) where: Base-Base interactions energy: -200.567 where: short stacking energy: -93.329 Base-Backbone interact. energy: -0.814 local terms energy: -107.545918 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -21.807 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -423.764008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.764008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.412653 (E_RNA) where: Base-Base interactions energy: -288.129 where: short stacking energy: -128.922 Base-Backbone interact. energy: -0.752 local terms energy: -138.531516 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -428.604303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.604303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.161417 (E_RNA) where: Base-Base interactions energy: -299.238 where: short stacking energy: -127.028 Base-Backbone interact. energy: -0.337 local terms energy: -132.586738 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -419.600223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.600223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.039376 (E_RNA) where: Base-Base interactions energy: -283.529 where: short stacking energy: -132.893 Base-Backbone interact. energy: -0.380 local terms energy: -136.130506 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -38.477 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: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -418.161460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.161460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.891658 (E_RNA) where: Base-Base interactions energy: -281.853 where: short stacking energy: -113.421 Base-Backbone interact. energy: -1.674 local terms energy: -135.364524 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -385.235039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.235039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.459087 (E_RNA) where: Base-Base interactions energy: -266.486 where: short stacking energy: -104.005 Base-Backbone interact. energy: -0.255 local terms energy: -119.717846 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -29.575 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: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -395.602852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.602852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.554868 (E_RNA) where: Base-Base interactions energy: -275.850 where: short stacking energy: -115.281 Base-Backbone interact. energy: 0.044 local terms energy: -120.749098 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -30.240 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: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -322.579442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.579442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.359471 (E_RNA) where: Base-Base interactions energy: -202.755 where: short stacking energy: -80.528 Base-Backbone interact. energy: -0.799 local terms energy: -119.805893 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -317.821350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.821350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.896536 (E_RNA) where: Base-Base interactions energy: -204.065 where: short stacking energy: -89.143 Base-Backbone interact. energy: -0.175 local terms energy: -114.656921 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -23.594 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -307.108246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.108246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.853723 (E_RNA) where: Base-Base interactions energy: -208.446 where: short stacking energy: -72.064 Base-Backbone interact. energy: -0.924 local terms energy: -98.483411 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -16.478 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -305.803717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.803717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.458521 (E_RNA) where: Base-Base interactions energy: -208.069 where: short stacking energy: -91.750 Base-Backbone interact. energy: -0.102 local terms energy: -99.286597 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -432.418550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.418550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.745973 (E_RNA) where: Base-Base interactions energy: -294.202 where: short stacking energy: -131.614 Base-Backbone interact. energy: -1.808 local terms energy: -139.735642 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -32.152 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -422.741789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.741789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.287902 (E_RNA) where: Base-Base interactions energy: -276.128 where: short stacking energy: -128.324 Base-Backbone interact. energy: -0.383 local terms energy: -146.777378 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -422.089307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.089307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.442287 (E_RNA) where: Base-Base interactions energy: -286.598 where: short stacking energy: -116.306 Base-Backbone interact. energy: -1.591 local terms energy: -135.253291 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -34.460 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: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -414.993854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.993854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.637102 (E_RNA) where: Base-Base interactions energy: -284.989 where: short stacking energy: -114.268 Base-Backbone interact. energy: -1.860 local terms energy: -128.788123 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -382.984027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.984027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.681297 (E_RNA) where: Base-Base interactions energy: -258.193 where: short stacking energy: -96.501 Base-Backbone interact. energy: -0.180 local terms energy: -125.307583 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -342.468651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.468651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.524278 (E_RNA) where: Base-Base interactions energy: -236.350 where: short stacking energy: -112.406 Base-Backbone interact. energy: -0.101 local terms energy: -106.073247 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -11.856 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -24.734 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: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -372.736096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.736096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.145711 (E_RNA) where: Base-Base interactions energy: -260.258 where: short stacking energy: -102.623 Base-Backbone interact. energy: -0.653 local terms energy: -113.234147 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -24.251 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -311.355331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.355331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.579210 (E_RNA) where: Base-Base interactions energy: -192.448 where: short stacking energy: -91.481 Base-Backbone interact. energy: -0.965 local terms energy: -121.166735 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 3.224 (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: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -303.270652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.270652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.174705 (E_RNA) where: Base-Base interactions energy: -199.443 where: short stacking energy: -86.852 Base-Backbone interact. energy: 0.265 local terms energy: -104.996394 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -17.492 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -307.160498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.160498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.016945 (E_RNA) where: Base-Base interactions energy: -195.589 where: short stacking energy: -85.281 Base-Backbone interact. energy: 0.046 local terms energy: -114.474272 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -25.283 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -430.807152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.807152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.012457 (E_RNA) where: Base-Base interactions energy: -292.214 where: short stacking energy: -127.464 Base-Backbone interact. energy: -2.636 local terms energy: -139.162654 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -432.871818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.871818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.442307 (E_RNA) where: Base-Base interactions energy: -290.240 where: short stacking energy: -131.948 Base-Backbone interact. energy: -0.796 local terms energy: -142.406049 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -420.843670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.843670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.759225 (E_RNA) where: Base-Base interactions energy: -284.997 where: short stacking energy: -123.626 Base-Backbone interact. energy: -0.206 local terms energy: -136.555927 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -410.643474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.643474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.323143 (E_RNA) where: Base-Base interactions energy: -282.294 where: short stacking energy: -117.008 Base-Backbone interact. energy: -0.791 local terms energy: -129.237707 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -382.356333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.356333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.448655 (E_RNA) where: Base-Base interactions energy: -275.095 where: short stacking energy: -109.735 Base-Backbone interact. energy: -1.899 local terms energy: -106.454501 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -11.034 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -28.487 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -330.492071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.492071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.952676 (E_RNA) where: Base-Base interactions energy: -221.797 where: short stacking energy: -101.654 Base-Backbone interact. energy: -1.344 local terms energy: -107.812072 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -22.979 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: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -353.560292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.560292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.585198 (E_RNA) where: Base-Base interactions energy: -242.554 where: short stacking energy: -92.733 Base-Backbone interact. energy: -0.509 local terms energy: -111.522561 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -25.949 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -329.155083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.155083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.224324 (E_RNA) where: Base-Base interactions energy: -211.073 where: short stacking energy: -104.476 Base-Backbone interact. energy: 0.349 local terms energy: -119.500649 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -5.934 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -289.183236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.183236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.930783 (E_RNA) where: Base-Base interactions energy: -184.566 where: short stacking energy: -77.481 Base-Backbone interact. energy: 0.836 local terms energy: -109.200806 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -273.532558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.532558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.134951 (E_RNA) where: Base-Base interactions energy: -185.420 where: short stacking energy: -72.704 Base-Backbone interact. energy: -0.227 local terms energy: -90.488546 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -17.235 Dist. restrs. and SS energy: 2.602 (S_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: 27 Temperature: 0.900000 Total energy: -437.059302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.059302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.614161 (E_RNA) where: Base-Base interactions energy: -304.580 where: short stacking energy: -135.158 Base-Backbone interact. energy: -1.172 local terms energy: -134.862040 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -430.261474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.261474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.720993 (E_RNA) where: Base-Base interactions energy: -288.582 where: short stacking energy: -113.503 Base-Backbone interact. energy: -0.767 local terms energy: -141.372231 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -34.234 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: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -403.706408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.706408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.122772 (E_RNA) where: Base-Base interactions energy: -274.416 where: short stacking energy: -115.304 Base-Backbone interact. energy: -0.657 local terms energy: -129.049260 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -404.209406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.209406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.762251 (E_RNA) where: Base-Base interactions energy: -289.184 where: short stacking energy: -118.449 Base-Backbone interact. energy: -1.132 local terms energy: -115.446084 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -395.749842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.749842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.601780 (E_RNA) where: Base-Base interactions energy: -279.563 where: short stacking energy: -125.241 Base-Backbone interact. energy: -1.179 local terms energy: -117.859378 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -365.412715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.412715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.722682 (E_RNA) where: Base-Base interactions energy: -270.054 where: short stacking energy: -111.124 Base-Backbone interact. energy: -0.951 local terms energy: -100.717250 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -331.848340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.848340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.529657 (E_RNA) where: Base-Base interactions energy: -210.192 where: short stacking energy: -102.831 Base-Backbone interact. energy: -1.287 local terms energy: -123.050781 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -29.067 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -315.162733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.162733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.329190 (E_RNA) where: Base-Base interactions energy: -204.366 where: short stacking energy: -100.314 Base-Backbone interact. energy: 0.434 local terms energy: -113.397561 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -22.427 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -320.237025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.237025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.793462 (E_RNA) where: Base-Base interactions energy: -208.611 where: short stacking energy: -99.903 Base-Backbone interact. energy: -0.160 local terms energy: -113.022432 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -25.178 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: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -310.395730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.395730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.097610 (E_RNA) where: Base-Base interactions energy: -198.711 where: short stacking energy: -97.131 Base-Backbone interact. energy: -0.053 local terms energy: -113.333370 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -435.897702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.897702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.439515 (E_RNA) where: Base-Base interactions energy: -299.000 where: short stacking energy: -116.891 Base-Backbone interact. energy: -1.164 local terms energy: -138.275048 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -417.790195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.790195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.751948 (E_RNA) where: Base-Base interactions energy: -280.745 where: short stacking energy: -114.345 Base-Backbone interact. energy: -0.552 local terms energy: -137.455789 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -419.834454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.834454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.819273 (E_RNA) where: Base-Base interactions energy: -289.445 where: short stacking energy: -117.962 Base-Backbone interact. energy: -0.543 local terms energy: -130.831680 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -31.309 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -391.499436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.499436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.941544 (E_RNA) where: Base-Base interactions energy: -256.630 where: short stacking energy: -126.720 Base-Backbone interact. energy: -1.126 local terms energy: -134.185649 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -37.647 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: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -404.255333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.255333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.331604 (E_RNA) where: Base-Base interactions energy: -269.819 where: short stacking energy: -124.582 Base-Backbone interact. energy: -2.148 local terms energy: -135.364509 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -363.359998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.359998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.152612 (E_RNA) where: Base-Base interactions energy: -252.543 where: short stacking energy: -115.606 Base-Backbone interact. energy: 1.852 local terms energy: -113.461327 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -23.684 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -325.543097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.543097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.931341 (E_RNA) where: Base-Base interactions energy: -216.152 where: short stacking energy: -97.229 Base-Backbone interact. energy: -0.173 local terms energy: -110.606298 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -24.539 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -300.203976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.203976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.688116 (E_RNA) where: Base-Base interactions energy: -206.772 where: short stacking energy: -81.868 Base-Backbone interact. energy: 0.430 local terms energy: -100.346795 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -15.076 Dist. restrs. and SS energy: 6.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -324.712694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.712694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.049472 (E_RNA) where: Base-Base interactions energy: -219.870 where: short stacking energy: -98.787 Base-Backbone interact. energy: -1.631 local terms energy: -104.549170 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -289.480531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.480531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.081118 (E_RNA) where: Base-Base interactions energy: -195.320 where: short stacking energy: -81.638 Base-Backbone interact. energy: 0.247 local terms energy: -95.008667 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -20.711 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: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -447.762975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.762975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.680370 (E_RNA) where: Base-Base interactions energy: -312.768 where: short stacking energy: -127.263 Base-Backbone interact. energy: 0.640 local terms energy: -139.552171 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -423.572755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.572755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.541226 (E_RNA) where: Base-Base interactions energy: -286.682 where: short stacking energy: -110.776 Base-Backbone interact. energy: -1.957 local terms energy: -135.902540 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -422.143624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.143624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.863667 (E_RNA) where: Base-Base interactions energy: -287.703 where: short stacking energy: -128.026 Base-Backbone interact. energy: 0.463 local terms energy: -136.624188 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -31.723 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -402.619988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.619988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.044062 (E_RNA) where: Base-Base interactions energy: -264.604 where: short stacking energy: -127.936 Base-Backbone interact. energy: -1.531 local terms energy: -136.909024 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -37.637 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: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -413.760791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.760791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.454009 (E_RNA) where: Base-Base interactions energy: -293.753 where: short stacking energy: -114.806 Base-Backbone interact. energy: -1.011 local terms energy: -119.689960 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -31.711 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: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -368.808503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.808503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.242363 (E_RNA) where: Base-Base interactions energy: -251.851 where: short stacking energy: -99.064 Base-Backbone interact. energy: 5.969 local terms energy: -123.359982 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -28.743 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -331.130778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.130778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.394847 (E_RNA) where: Base-Base interactions energy: -214.005 where: short stacking energy: -94.013 Base-Backbone interact. energy: 0.311 local terms energy: -121.701008 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -327.160419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.160419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.058575 (E_RNA) where: Base-Base interactions energy: -214.297 where: short stacking energy: -96.293 Base-Backbone interact. energy: -0.949 local terms energy: -112.812923 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -283.692355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.692355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.291757 (E_RNA) where: Base-Base interactions energy: -193.373 where: short stacking energy: -80.389 Base-Backbone interact. energy: -1.500 local terms energy: -92.419028 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -17.666 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -269.664189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.664189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.576895 (E_RNA) where: Base-Base interactions energy: -176.106 where: short stacking energy: -82.173 Base-Backbone interact. energy: -1.118 local terms energy: -94.353673 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -16.848 Dist. restrs. and SS energy: 1.913 (S_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: 30 Temperature: 0.900000 Total energy: -443.972197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.972197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.378061 (E_RNA) where: Base-Base interactions energy: -296.348 where: short stacking energy: -120.804 Base-Backbone interact. energy: -0.739 local terms energy: -149.291912 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -431.309890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.309890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.326204 (E_RNA) where: Base-Base interactions energy: -300.622 where: short stacking energy: -117.180 Base-Backbone interact. energy: -2.670 local terms energy: -129.034401 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -406.608083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.608083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.030481 (E_RNA) where: Base-Base interactions energy: -267.805 where: short stacking energy: -129.124 Base-Backbone interact. energy: -0.822 local terms energy: -138.403909 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -399.263732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.263732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.820166 (E_RNA) where: Base-Base interactions energy: -261.618 where: short stacking energy: -109.880 Base-Backbone interact. energy: -0.618 local terms energy: -139.584084 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -31.359 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -395.484107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.484107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.479496 (E_RNA) where: Base-Base interactions energy: -278.233 where: short stacking energy: -114.608 Base-Backbone interact. energy: -0.723 local terms energy: -118.523217 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -380.694697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.694697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.506916 (E_RNA) where: Base-Base interactions energy: -267.965 where: short stacking energy: -113.168 Base-Backbone interact. energy: -0.636 local terms energy: -114.906192 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -25.536 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -342.808168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.808168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.963732 (E_RNA) where: Base-Base interactions energy: -233.550 where: short stacking energy: -115.450 Base-Backbone interact. energy: -0.349 local terms energy: -110.064657 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -27.383 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -326.383667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.383667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.668637 (E_RNA) where: Base-Base interactions energy: -206.027 where: short stacking energy: -98.518 Base-Backbone interact. energy: -0.249 local terms energy: -122.392600 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -23.151 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -280.642709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.642709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.022289 (E_RNA) where: Base-Base interactions energy: -185.911 where: short stacking energy: -83.418 Base-Backbone interact. energy: -0.249 local terms energy: -96.862142 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -11.876 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -306.570693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.570693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.776696 (E_RNA) where: Base-Base interactions energy: -197.378 where: short stacking energy: -89.561 Base-Backbone interact. energy: -0.358 local terms energy: -115.040145 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -24.406 Dist. restrs. and SS energy: 6.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -451.247805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.247805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.574551 (E_RNA) where: Base-Base interactions energy: -306.470 where: short stacking energy: -129.352 Base-Backbone interact. energy: 0.191 local terms energy: -148.295626 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -425.438620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.438620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.131465 (E_RNA) where: Base-Base interactions energy: -278.483 where: short stacking energy: -116.437 Base-Backbone interact. energy: -0.519 local terms energy: -147.129292 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -398.207743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.207743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.270605 (E_RNA) where: Base-Base interactions energy: -265.522 where: short stacking energy: -122.776 Base-Backbone interact. energy: -0.967 local terms energy: -131.781673 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -36.859 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: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -409.293758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.293758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.781252 (E_RNA) where: Base-Base interactions energy: -276.384 where: short stacking energy: -111.968 Base-Backbone interact. energy: -1.425 local terms energy: -132.973082 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -391.274215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.274215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.059330 (E_RNA) where: Base-Base interactions energy: -262.507 where: short stacking energy: -103.077 Base-Backbone interact. energy: -0.289 local terms energy: -129.263396 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -28.345 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -381.354458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.354458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.640441 (E_RNA) where: Base-Base interactions energy: -260.159 where: short stacking energy: -109.178 Base-Backbone interact. energy: -1.062 local terms energy: -120.418722 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -26.710 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: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -331.228223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.228223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.732738 (E_RNA) where: Base-Base interactions energy: -211.734 where: short stacking energy: -91.025 Base-Backbone interact. energy: 1.143 local terms energy: -121.141857 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -26.859 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: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -301.663734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.663734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.389922 (E_RNA) where: Base-Base interactions energy: -193.655 where: short stacking energy: -79.705 Base-Backbone interact. energy: -0.627 local terms energy: -108.107393 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -310.081561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.081561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.431016 (E_RNA) where: Base-Base interactions energy: -208.050 where: short stacking energy: -90.918 Base-Backbone interact. energy: -1.057 local terms energy: -103.323366 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -301.283561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.283561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.827348 (E_RNA) where: Base-Base interactions energy: -191.942 where: short stacking energy: -86.127 Base-Backbone interact. energy: -0.313 local terms energy: -110.572023 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -20.574 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: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -424.454265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.454265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.797874 (E_RNA) where: Base-Base interactions energy: -288.130 where: short stacking energy: -124.672 Base-Backbone interact. energy: 0.322 local terms energy: -139.989822 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -437.762137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.762137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.360513 (E_RNA) where: Base-Base interactions energy: -310.065 where: short stacking energy: -130.571 Base-Backbone interact. energy: -0.604 local terms energy: -130.690861 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -411.691904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.691904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.138702 (E_RNA) where: Base-Base interactions energy: -283.939 where: short stacking energy: -106.830 Base-Backbone interact. energy: -1.749 local terms energy: -127.450956 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -31.183 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -398.696007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.696007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.945841 (E_RNA) where: Base-Base interactions energy: -278.281 where: short stacking energy: -108.127 Base-Backbone interact. energy: 0.190 local terms energy: -120.854524 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -33.073 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: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -401.790028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.790028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.304927 (E_RNA) where: Base-Base interactions energy: -282.849 where: short stacking energy: -120.489 Base-Backbone interact. energy: -1.362 local terms energy: -120.093672 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -33.191 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: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -372.297487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.297487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.884654 (E_RNA) where: Base-Base interactions energy: -256.742 where: short stacking energy: -103.595 Base-Backbone interact. energy: -0.196 local terms energy: -115.946836 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -26.580 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: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -315.421811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.421811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.569954 (E_RNA) where: Base-Base interactions energy: -201.121 where: short stacking energy: -98.411 Base-Backbone interact. energy: -0.885 local terms energy: -114.564128 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -30.085 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -330.495181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.495181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.744574 (E_RNA) where: Base-Base interactions energy: -216.625 where: short stacking energy: -103.894 Base-Backbone interact. energy: -0.368 local terms energy: -113.752082 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -23.255 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: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -297.564610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.564610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.130145 (E_RNA) where: Base-Base interactions energy: -197.052 where: short stacking energy: -84.664 Base-Backbone interact. energy: -1.404 local terms energy: -100.673364 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -307.793674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.793674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.205495 (E_RNA) where: Base-Base interactions energy: -208.419 where: short stacking energy: -87.729 Base-Backbone interact. energy: -0.325 local terms energy: -104.461804 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -21.555 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -429.502709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.502709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.063825 (E_RNA) where: Base-Base interactions energy: -289.974 where: short stacking energy: -125.673 Base-Backbone interact. energy: -0.104 local terms energy: -142.986428 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -428.009078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.009078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.145241 (E_RNA) where: Base-Base interactions energy: -284.563 where: short stacking energy: -118.638 Base-Backbone interact. energy: -1.079 local terms energy: -144.503087 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -414.930944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.930944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.716264 (E_RNA) where: Base-Base interactions energy: -278.006 where: short stacking energy: -121.368 Base-Backbone interact. energy: -0.335 local terms energy: -137.374667 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -414.734815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.734815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.118905 (E_RNA) where: Base-Base interactions energy: -282.442 where: short stacking energy: -118.860 Base-Backbone interact. energy: -0.099 local terms energy: -135.577483 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 3.384 (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: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -391.266370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.266370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.018204 (E_RNA) where: Base-Base interactions energy: -255.288 where: short stacking energy: -127.924 Base-Backbone interact. energy: -0.088 local terms energy: -136.641317 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -410.138128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.138128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.929367 (E_RNA) where: Base-Base interactions energy: -285.975 where: short stacking energy: -123.289 Base-Backbone interact. energy: -0.067 local terms energy: -125.887421 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -330.916705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.916705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.678842 (E_RNA) where: Base-Base interactions energy: -221.147 where: short stacking energy: -106.817 Base-Backbone interact. energy: -1.334 local terms energy: -109.197041 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -30.149 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -338.244184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.244184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.894240 (E_RNA) where: Base-Base interactions energy: -227.131 where: short stacking energy: -114.628 Base-Backbone interact. energy: -1.938 local terms energy: -109.825451 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -30.251 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -284.680903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.680903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.052524 (E_RNA) where: Base-Base interactions energy: -173.667 where: short stacking energy: -72.268 Base-Backbone interact. energy: -1.055 local terms energy: -115.331201 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -291.604073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.604073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.765815 (E_RNA) where: Base-Base interactions energy: -184.390 where: short stacking energy: -78.342 Base-Backbone interact. energy: 0.171 local terms energy: -108.547201 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -15.513 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -438.103295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.103295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.146542 (E_RNA) where: Base-Base interactions energy: -299.448 where: short stacking energy: -133.562 Base-Backbone interact. energy: -0.560 local terms energy: -141.139228 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 3.043 (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: 34 Temperature: 0.950000 Total energy: -429.261441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.261441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.013293 (E_RNA) where: Base-Base interactions energy: -296.918 where: short stacking energy: -122.155 Base-Backbone interact. energy: -1.512 local terms energy: -133.583676 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -412.225669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.225669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.640701 (E_RNA) where: Base-Base interactions energy: -280.056 where: short stacking energy: -124.282 Base-Backbone interact. energy: -1.315 local terms energy: -133.270428 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -400.204609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.204609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.094062 (E_RNA) where: Base-Base interactions energy: -271.031 where: short stacking energy: -111.366 Base-Backbone interact. energy: -0.566 local terms energy: -129.496895 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -30.501 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -402.796158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.796158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.067266 (E_RNA) where: Base-Base interactions energy: -268.772 where: short stacking energy: -105.914 Base-Backbone interact. energy: 0.323 local terms energy: -135.618111 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -33.014 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -358.390382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.390382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.556805 (E_RNA) where: Base-Base interactions energy: -247.140 where: short stacking energy: -99.410 Base-Backbone interact. energy: -0.265 local terms energy: -111.152274 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -31.559 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: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -335.080805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.080805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.157096 (E_RNA) where: Base-Base interactions energy: -220.926 where: short stacking energy: -99.258 Base-Backbone interact. energy: -0.035 local terms energy: -118.196167 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -327.127948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.127948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.652916 (E_RNA) where: Base-Base interactions energy: -215.464 where: short stacking energy: -108.035 Base-Backbone interact. energy: -0.186 local terms energy: -112.002788 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -27.098 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: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -295.672208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.672208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.841879 (E_RNA) where: Base-Base interactions energy: -202.049 where: short stacking energy: -90.523 Base-Backbone interact. energy: -0.232 local terms energy: -94.560092 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -16.047 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -286.057646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.057646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.387668 (E_RNA) where: Base-Base interactions energy: -191.180 where: short stacking energy: -87.732 Base-Backbone interact. energy: -0.374 local terms energy: -97.833608 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -16.838 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -442.964098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.964098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.920340 (E_RNA) where: Base-Base interactions energy: -299.327 where: short stacking energy: -124.908 Base-Backbone interact. energy: -2.286 local terms energy: -144.306672 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -422.418842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.418842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.212822 (E_RNA) where: Base-Base interactions energy: -296.397 where: short stacking energy: -131.703 Base-Backbone interact. energy: -0.021 local terms energy: -129.795047 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -420.180962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.180962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.083225 (E_RNA) where: Base-Base interactions energy: -290.180 where: short stacking energy: -130.918 Base-Backbone interact. energy: -0.952 local terms energy: -130.951256 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -409.746959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.746959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.392437 (E_RNA) where: Base-Base interactions energy: -282.687 where: short stacking energy: -113.864 Base-Backbone interact. energy: -0.401 local terms energy: -127.304378 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -32.367 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: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -394.716327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.716327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.990352 (E_RNA) where: Base-Base interactions energy: -266.904 where: short stacking energy: -108.888 Base-Backbone interact. energy: -0.764 local terms energy: -130.322102 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -339.331504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.331504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.983272 (E_RNA) where: Base-Base interactions energy: -222.232 where: short stacking energy: -99.810 Base-Backbone interact. energy: -0.567 local terms energy: -118.183947 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -28.093 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -367.453473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.453473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.671704 (E_RNA) where: Base-Base interactions energy: -257.144 where: short stacking energy: -105.547 Base-Backbone interact. energy: 0.599 local terms energy: -112.127495 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -27.388 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: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -345.947335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.947335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.540273 (E_RNA) where: Base-Base interactions energy: -228.541 where: short stacking energy: -98.148 Base-Backbone interact. energy: -0.261 local terms energy: -120.737678 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -298.706704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.706704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.935474 (E_RNA) where: Base-Base interactions energy: -190.564 where: short stacking energy: -81.427 Base-Backbone interact. energy: 0.346 local terms energy: -108.717901 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -23.990 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: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -313.368700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.368700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.211535 (E_RNA) where: Base-Base interactions energy: -205.151 where: short stacking energy: -92.850 Base-Backbone interact. energy: -0.661 local terms energy: -109.399682 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -24.862 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -433.709607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.709607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.439199 (E_RNA) where: Base-Base interactions energy: -302.006 where: short stacking energy: -122.704 Base-Backbone interact. energy: -0.338 local terms energy: -135.095310 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -416.072757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.072757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.586765 (E_RNA) where: Base-Base interactions energy: -295.580 where: short stacking energy: -132.021 Base-Backbone interact. energy: -0.750 local terms energy: -123.256541 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -412.703535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.703535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.267098 (E_RNA) where: Base-Base interactions energy: -287.750 where: short stacking energy: -127.922 Base-Backbone interact. energy: -0.072 local terms energy: -128.445910 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -416.738586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.738586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.329616 (E_RNA) where: Base-Base interactions energy: -288.667 where: short stacking energy: -110.490 Base-Backbone interact. energy: -0.775 local terms energy: -127.887926 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -27.246 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: 36 Temperature: 1.100000 Total energy: -350.363774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.363774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.771709 (E_RNA) where: Base-Base interactions energy: -237.228 where: short stacking energy: -107.189 Base-Backbone interact. energy: 1.277 local terms energy: -114.820662 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -382.886054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.886054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.993417 (E_RNA) where: Base-Base interactions energy: -260.934 where: short stacking energy: -110.690 Base-Backbone interact. energy: -0.515 local terms energy: -125.544525 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -32.000 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -364.851139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.851139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.232600 (E_RNA) where: Base-Base interactions energy: -242.715 where: short stacking energy: -99.655 Base-Backbone interact. energy: -0.178 local terms energy: -123.339810 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -329.084399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.084399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.201396 (E_RNA) where: Base-Base interactions energy: -218.251 where: short stacking energy: -102.737 Base-Backbone interact. energy: 0.475 local terms energy: -111.425855 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -25.308 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: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -328.796034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.796034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.889115 (E_RNA) where: Base-Base interactions energy: -221.563 where: short stacking energy: -102.549 Base-Backbone interact. energy: -0.502 local terms energy: -107.824256 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -313.068331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.068331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.083317 (E_RNA) where: Base-Base interactions energy: -203.131 where: short stacking energy: -84.323 Base-Backbone interact. energy: -0.051 local terms energy: -110.900842 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -18.386 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -434.782528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.782528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.173264 (E_RNA) where: Base-Base interactions energy: -287.017 where: short stacking energy: -125.938 Base-Backbone interact. energy: -0.740 local terms energy: -150.415516 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -413.462201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.462201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.362866 (E_RNA) where: Base-Base interactions energy: -280.948 where: short stacking energy: -128.337 Base-Backbone interact. energy: -0.594 local terms energy: -134.820773 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -411.963841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.963841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.060768 (E_RNA) where: Base-Base interactions energy: -280.170 where: short stacking energy: -108.977 Base-Backbone interact. energy: -0.442 local terms energy: -134.448494 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -406.190325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.190325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.121923 (E_RNA) where: Base-Base interactions energy: -277.196 where: short stacking energy: -107.675 Base-Backbone interact. energy: -1.197 local terms energy: -130.728895 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -364.051555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.051555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.397150 (E_RNA) where: Base-Base interactions energy: -234.392 where: short stacking energy: -112.696 Base-Backbone interact. energy: -1.024 local terms energy: -128.980692 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -36.020 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: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -388.485880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.485880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.523736 (E_RNA) where: Base-Base interactions energy: -271.354 where: short stacking energy: -117.748 Base-Backbone interact. energy: -1.393 local terms energy: -118.776942 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -385.923956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.923956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.590903 (E_RNA) where: Base-Base interactions energy: -256.144 where: short stacking energy: -108.816 Base-Backbone interact. energy: -0.870 local terms energy: -130.576056 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -33.989 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: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -328.780933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.780933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.231410 (E_RNA) where: Base-Base interactions energy: -206.084 where: short stacking energy: -86.625 Base-Backbone interact. energy: 0.161 local terms energy: -123.308056 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -26.207 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -286.309177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.309177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.962859 (E_RNA) where: Base-Base interactions energy: -181.772 where: short stacking energy: -77.914 Base-Backbone interact. energy: -0.385 local terms energy: -105.806049 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -287.275700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.275700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.198778 (E_RNA) where: Base-Base interactions energy: -185.046 where: short stacking energy: -77.448 Base-Backbone interact. energy: -0.543 local terms energy: -104.610453 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -19.345 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -434.890338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.890338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.344513 (E_RNA) where: Base-Base interactions energy: -299.714 where: short stacking energy: -133.193 Base-Backbone interact. energy: -0.956 local terms energy: -137.675251 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -423.343237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.343237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.610838 (E_RNA) where: Base-Base interactions energy: -281.566 where: short stacking energy: -127.612 Base-Backbone interact. energy: -1.050 local terms energy: -143.995645 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -425.216714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.216714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.434603 (E_RNA) where: Base-Base interactions energy: -291.719 where: short stacking energy: -123.649 Base-Backbone interact. energy: -0.256 local terms energy: -136.458698 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 3.218 (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: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -415.191081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.191081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.869490 (E_RNA) where: Base-Base interactions energy: -282.050 where: short stacking energy: -118.907 Base-Backbone interact. energy: -0.538 local terms energy: -136.281273 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -384.466531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.466531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.477384 (E_RNA) where: Base-Base interactions energy: -258.384 where: short stacking energy: -111.624 Base-Backbone interact. energy: -1.448 local terms energy: -128.645677 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -352.522010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.522010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.015089 (E_RNA) where: Base-Base interactions energy: -239.895 where: short stacking energy: -93.169 Base-Backbone interact. energy: -2.071 local terms energy: -111.049149 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -4.133 tors. eta vs tors. theta energy: -30.268 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -379.943263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.943263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.424706 (E_RNA) where: Base-Base interactions energy: -248.753 where: short stacking energy: -101.477 Base-Backbone interact. energy: -0.549 local terms energy: -132.122791 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -27.413 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -338.203004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.203004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.855039 (E_RNA) where: Base-Base interactions energy: -218.179 where: short stacking energy: -108.640 Base-Backbone interact. energy: -0.137 local terms energy: -120.539315 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -32.617 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: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -342.364302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.364302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.546857 (E_RNA) where: Base-Base interactions energy: -228.658 where: short stacking energy: -102.023 Base-Backbone interact. energy: -0.946 local terms energy: -112.943448 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -27.945 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: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -301.634267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.634267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.343246 (E_RNA) where: Base-Base interactions energy: -197.441 where: short stacking energy: -87.478 Base-Backbone interact. energy: -0.497 local terms energy: -105.404716 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -21.942 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: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -429.920112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.920112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.951002 (E_RNA) where: Base-Base interactions energy: -292.663 where: short stacking energy: -119.689 Base-Backbone interact. energy: -0.645 local terms energy: -138.643500 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -35.795 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: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -441.003025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.003025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.801281 (E_RNA) where: Base-Base interactions energy: -309.924 where: short stacking energy: -128.539 Base-Backbone interact. energy: -0.092 local terms energy: -134.785291 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -412.689871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.689871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.290967 (E_RNA) where: Base-Base interactions energy: -285.242 where: short stacking energy: -116.507 Base-Backbone interact. energy: -0.731 local terms energy: -130.317652 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -32.147 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -399.023891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.023891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.274117 (E_RNA) where: Base-Base interactions energy: -268.271 where: short stacking energy: -113.849 Base-Backbone interact. energy: -0.057 local terms energy: -134.946281 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -408.498408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.498408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.923055 (E_RNA) where: Base-Base interactions energy: -282.013 where: short stacking energy: -115.013 Base-Backbone interact. energy: -0.798 local terms energy: -128.111886 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -387.076433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.076433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.007220 (E_RNA) where: Base-Base interactions energy: -265.804 where: short stacking energy: -105.871 Base-Backbone interact. energy: -0.916 local terms energy: -121.287744 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -31.735 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: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -330.045981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.045981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.156644 (E_RNA) where: Base-Base interactions energy: -219.030 where: short stacking energy: -98.654 Base-Backbone interact. energy: -0.388 local terms energy: -111.738264 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -23.402 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -324.479945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.479945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.258463 (E_RNA) where: Base-Base interactions energy: -205.796 where: short stacking energy: -97.917 Base-Backbone interact. energy: 0.486 local terms energy: -120.947813 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -29.849 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -304.991531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.991531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.458037 (E_RNA) where: Base-Base interactions energy: -194.743 where: short stacking energy: -81.286 Base-Backbone interact. energy: -1.826 local terms energy: -111.889719 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -20.786 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -299.555710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.555710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.811871 (E_RNA) where: Base-Base interactions energy: -196.471 where: short stacking energy: -81.353 Base-Backbone interact. energy: -0.616 local terms energy: -102.724658 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -24.637 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: 40 Temperature: 0.900000 Total energy: -438.538840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.538840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.938760 (E_RNA) where: Base-Base interactions energy: -293.009 where: short stacking energy: -114.947 Base-Backbone interact. energy: 1.440 local terms energy: -150.369880 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -413.922678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.922678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.243953 (E_RNA) where: Base-Base interactions energy: -277.580 where: short stacking energy: -115.297 Base-Backbone interact. energy: -0.641 local terms energy: -140.023328 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -407.889497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.889497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.302265 (E_RNA) where: Base-Base interactions energy: -275.003 where: short stacking energy: -122.844 Base-Backbone interact. energy: -0.021 local terms energy: -136.278447 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -418.349168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.349168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.417833 (E_RNA) where: Base-Base interactions energy: -292.209 where: short stacking energy: -141.029 Base-Backbone interact. energy: -0.106 local terms energy: -130.101920 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -410.993663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.993663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.778541 (E_RNA) where: Base-Base interactions energy: -276.051 where: short stacking energy: -118.132 Base-Backbone interact. energy: 0.193 local terms energy: -135.919927 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -30.931 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -389.711484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.711484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.745746 (E_RNA) where: Base-Base interactions energy: -275.914 where: short stacking energy: -118.720 Base-Backbone interact. energy: 0.083 local terms energy: -117.914986 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -351.786108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.786108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.196602 (E_RNA) where: Base-Base interactions energy: -230.313 where: short stacking energy: -118.278 Base-Backbone interact. energy: -0.306 local terms energy: -123.577157 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 2.410 (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: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -325.008573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.008573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.892594 (E_RNA) where: Base-Base interactions energy: -224.691 where: short stacking energy: -103.806 Base-Backbone interact. energy: 0.670 local terms energy: -105.872308 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -3.097 tors. eta vs tors. theta energy: -25.876 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -356.688105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.688105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.520663 (E_RNA) where: Base-Base interactions energy: -238.387 where: short stacking energy: -96.256 Base-Backbone interact. energy: -0.166 local terms energy: -120.967227 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -25.951 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: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -284.492714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.492714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.875570 (E_RNA) where: Base-Base interactions energy: -195.919 where: short stacking energy: -99.409 Base-Backbone interact. energy: -1.679 local terms energy: -92.277523 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -22.381 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -439.653471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.653471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.374910 (E_RNA) where: Base-Base interactions energy: -301.237 where: short stacking energy: -130.218 Base-Backbone interact. energy: -0.583 local terms energy: -141.555702 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 3.721 (S_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: 41 Temperature: 0.950000 Total energy: -416.965304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.965304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.429078 (E_RNA) where: Base-Base interactions energy: -286.792 where: short stacking energy: -115.410 Base-Backbone interact. energy: -2.079 local terms energy: -130.558503 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 2.464 (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: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -401.492642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.492642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.233585 (E_RNA) where: Base-Base interactions energy: -285.613 where: short stacking energy: -113.288 Base-Backbone interact. energy: -0.056 local terms energy: -119.564666 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -405.855475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.855475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.482981 (E_RNA) where: Base-Base interactions energy: -289.448 where: short stacking energy: -113.577 Base-Backbone interact. energy: -1.105 local terms energy: -116.930675 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -26.522 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -394.498771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.498771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.602985 (E_RNA) where: Base-Base interactions energy: -276.286 where: short stacking energy: -109.077 Base-Backbone interact. energy: -0.088 local terms energy: -122.228353 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -30.183 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -390.298951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.298951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.472022 (E_RNA) where: Base-Base interactions energy: -262.040 where: short stacking energy: -111.317 Base-Backbone interact. energy: 0.827 local terms energy: -132.258818 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -343.635319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.635319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.439506 (E_RNA) where: Base-Base interactions energy: -222.425 where: short stacking energy: -104.891 Base-Backbone interact. energy: -1.204 local terms energy: -120.809979 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -356.431734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.431734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.829424 (E_RNA) where: Base-Base interactions energy: -244.560 where: short stacking energy: -103.656 Base-Backbone interact. energy: -0.522 local terms energy: -113.747347 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -28.054 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: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -296.698783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.698783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.096373 (E_RNA) where: Base-Base interactions energy: -196.855 where: short stacking energy: -86.105 Base-Backbone interact. energy: -1.628 local terms energy: -100.613629 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -20.068 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: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -281.033365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.033365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.998060 (E_RNA) where: Base-Base interactions energy: -183.939 where: short stacking energy: -87.432 Base-Backbone interact. energy: -0.952 local terms energy: -100.107100 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -428.030382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.030382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.731661 (E_RNA) where: Base-Base interactions energy: -299.395 where: short stacking energy: -123.296 Base-Backbone interact. energy: -1.021 local terms energy: -130.315054 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -34.956 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: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -413.723090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.723090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.719825 (E_RNA) where: Base-Base interactions energy: -284.415 where: short stacking energy: -126.769 Base-Backbone interact. energy: -0.546 local terms energy: -131.758700 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -421.357914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.357914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.702262 (E_RNA) where: Base-Base interactions energy: -285.189 where: short stacking energy: -124.235 Base-Backbone interact. energy: 0.281 local terms energy: -137.794184 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -407.827531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.827531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.472677 (E_RNA) where: Base-Base interactions energy: -278.812 where: short stacking energy: -123.191 Base-Backbone interact. energy: -0.282 local terms energy: -130.378775 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -399.972490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.972490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.837549 (E_RNA) where: Base-Base interactions energy: -271.401 where: short stacking energy: -131.019 Base-Backbone interact. energy: -0.057 local terms energy: -133.379282 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -377.460797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.460797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.420532 (E_RNA) where: Base-Base interactions energy: -262.563 where: short stacking energy: -104.010 Base-Backbone interact. energy: -0.079 local terms energy: -117.778473 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -32.817 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -371.669069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.669069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.333619 (E_RNA) where: Base-Base interactions energy: -245.819 where: short stacking energy: -107.992 Base-Backbone interact. energy: -0.086 local terms energy: -129.428855 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -324.399653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.399653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.929838 (E_RNA) where: Base-Base interactions energy: -218.843 where: short stacking energy: -95.542 Base-Backbone interact. energy: -0.626 local terms energy: -105.461364 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -27.073 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -321.316575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.316575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.645954 (E_RNA) where: Base-Base interactions energy: -208.627 where: short stacking energy: -97.846 Base-Backbone interact. energy: -0.043 local terms energy: -112.975871 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -29.594 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: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -294.878620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.878620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.811589 (E_RNA) where: Base-Base interactions energy: -198.535 where: short stacking energy: -81.720 Base-Backbone interact. energy: -0.217 local terms energy: -97.059589 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -20.087 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: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -426.996046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.996046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.478832 (E_RNA) where: Base-Base interactions energy: -286.579 where: short stacking energy: -124.547 Base-Backbone interact. energy: -0.112 local terms energy: -143.788458 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -427.211852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.211852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.282649 (E_RNA) where: Base-Base interactions energy: -293.416 where: short stacking energy: -121.488 Base-Backbone interact. energy: 1.154 local terms energy: -136.020709 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -35.548 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: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -410.591442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.591442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.046766 (E_RNA) where: Base-Base interactions energy: -283.223 where: short stacking energy: -116.368 Base-Backbone interact. energy: -2.589 local terms energy: -128.234093 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -402.798196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.798196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.701660 (E_RNA) where: Base-Base interactions energy: -279.442 where: short stacking energy: -118.169 Base-Backbone interact. energy: -0.493 local terms energy: -125.766334 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 2.903 (S_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: 43 Temperature: 1.100000 Total energy: -395.834641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.834641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.324590 (E_RNA) where: Base-Base interactions energy: -262.923 where: short stacking energy: -113.541 Base-Backbone interact. energy: -0.594 local terms energy: -133.807836 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -33.314 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -388.833667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.833667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.036328 (E_RNA) where: Base-Base interactions energy: -269.266 where: short stacking energy: -114.070 Base-Backbone interact. energy: -0.645 local terms energy: -121.125601 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -36.377 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: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -362.534594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.534594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.817373 (E_RNA) where: Base-Base interactions energy: -247.507 where: short stacking energy: -111.844 Base-Backbone interact. energy: 0.847 local terms energy: -118.157481 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -339.040801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.040801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.288479 (E_RNA) where: Base-Base interactions energy: -222.936 where: short stacking energy: -98.088 Base-Backbone interact. energy: -0.419 local terms energy: -115.933672 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -28.935 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: 43 Temperature: 1.300000 Total energy: -330.708530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.708530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.934400 (E_RNA) where: Base-Base interactions energy: -225.316 where: short stacking energy: -99.699 Base-Backbone interact. energy: -0.521 local terms energy: -105.097580 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -24.030 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: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -284.468856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.468856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.794644 (E_RNA) where: Base-Base interactions energy: -182.776 where: short stacking energy: -92.041 Base-Backbone interact. energy: -0.087 local terms energy: -105.931487 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -439.265477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.265477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.502907 (E_RNA) where: Base-Base interactions energy: -308.493 where: short stacking energy: -114.241 Base-Backbone interact. energy: -0.285 local terms energy: -131.724740 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -34.649 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -418.816328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.816328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.667292 (E_RNA) where: Base-Base interactions energy: -290.634 where: short stacking energy: -120.259 Base-Backbone interact. energy: -0.873 local terms energy: -129.159858 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -33.576 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -410.686111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.686111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.676731 (E_RNA) where: Base-Base interactions energy: -271.785 where: short stacking energy: -114.134 Base-Backbone interact. energy: -1.115 local terms energy: -140.776547 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -408.535007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.535007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.105137 (E_RNA) where: Base-Base interactions energy: -264.455 where: short stacking energy: -118.827 Base-Backbone interact. energy: -0.980 local terms energy: -146.670703 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -406.461627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.461627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.145380 (E_RNA) where: Base-Base interactions energy: -270.326 where: short stacking energy: -118.128 Base-Backbone interact. energy: 0.362 local terms energy: -137.181843 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -382.955365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.955365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.222904 (E_RNA) where: Base-Base interactions energy: -253.347 where: short stacking energy: -108.525 Base-Backbone interact. energy: -0.944 local terms energy: -130.931583 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 2.268 (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: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -344.366919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.366919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.569172 (E_RNA) where: Base-Base interactions energy: -230.267 where: short stacking energy: -110.604 Base-Backbone interact. energy: -0.055 local terms energy: -114.246454 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -26.836 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: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -355.519823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.519823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.996663 (E_RNA) where: Base-Base interactions energy: -241.834 where: short stacking energy: -111.197 Base-Backbone interact. energy: -0.334 local terms energy: -121.828126 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -28.441 Dist. restrs. and SS energy: 8.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -321.874950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.874950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.315287 (E_RNA) where: Base-Base interactions energy: -200.063 where: short stacking energy: -88.441 Base-Backbone interact. energy: -0.300 local terms energy: -121.952323 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -27.687 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: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -293.284964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.284964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.779060 (E_RNA) where: Base-Base interactions energy: -192.973 where: short stacking energy: -84.340 Base-Backbone interact. energy: -0.617 local terms energy: -103.188776 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -452.615742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.615742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.286486 (E_RNA) where: Base-Base interactions energy: -300.901 where: short stacking energy: -112.842 Base-Backbone interact. energy: -1.248 local terms energy: -151.137611 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -35.860 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: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -426.952906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.952906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.889181 (E_RNA) where: Base-Base interactions energy: -294.944 where: short stacking energy: -122.063 Base-Backbone interact. energy: -0.797 local terms energy: -135.148314 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -428.791607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.791607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.152560 (E_RNA) where: Base-Base interactions energy: -302.871 where: short stacking energy: -122.077 Base-Backbone interact. energy: -1.023 local terms energy: -128.258149 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -407.685785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.685785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.533532 (E_RNA) where: Base-Base interactions energy: -281.029 where: short stacking energy: -119.647 Base-Backbone interact. energy: -0.620 local terms energy: -127.884985 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -387.968826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.968826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.840317 (E_RNA) where: Base-Base interactions energy: -263.005 where: short stacking energy: -105.682 Base-Backbone interact. energy: -0.904 local terms energy: -127.931699 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -369.710383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.710383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.091809 (E_RNA) where: Base-Base interactions energy: -242.999 where: short stacking energy: -102.615 Base-Backbone interact. energy: -0.071 local terms energy: -130.021808 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -320.138894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.138894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.537946 (E_RNA) where: Base-Base interactions energy: -209.663 where: short stacking energy: -89.135 Base-Backbone interact. energy: -3.638 local terms energy: -107.237189 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -18.442 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: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -360.449123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.449123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.637066 (E_RNA) where: Base-Base interactions energy: -245.333 where: short stacking energy: -103.840 Base-Backbone interact. energy: -0.572 local terms energy: -115.731642 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -26.349 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -288.776672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.776672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.675982 (E_RNA) where: Base-Base interactions energy: -195.759 where: short stacking energy: -98.042 Base-Backbone interact. energy: -0.109 local terms energy: -95.808259 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -306.838897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.838897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.001361 (E_RNA) where: Base-Base interactions energy: -210.500 where: short stacking energy: -84.653 Base-Backbone interact. energy: -0.589 local terms energy: -96.913018 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -19.544 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -422.038156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.038156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.797543 (E_RNA) where: Base-Base interactions energy: -290.354 where: short stacking energy: -120.888 Base-Backbone interact. energy: -0.148 local terms energy: -135.295856 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -429.865438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.865438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.598660 (E_RNA) where: Base-Base interactions energy: -292.895 where: short stacking energy: -121.292 Base-Backbone interact. energy: -1.049 local terms energy: -137.655167 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -423.363555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.363555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.640987 (E_RNA) where: Base-Base interactions energy: -290.520 where: short stacking energy: -127.925 Base-Backbone interact. energy: -1.594 local terms energy: -133.527042 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -416.784666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.784666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.737466 (E_RNA) where: Base-Base interactions energy: -286.325 where: short stacking energy: -114.609 Base-Backbone interact. energy: -0.495 local terms energy: -132.917182 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -411.499355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.499355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.488509 (E_RNA) where: Base-Base interactions energy: -284.843 where: short stacking energy: -121.623 Base-Backbone interact. energy: -0.064 local terms energy: -129.581663 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -387.614077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.614077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.881249 (E_RNA) where: Base-Base interactions energy: -270.210 where: short stacking energy: -107.998 Base-Backbone interact. energy: -0.053 local terms energy: -118.619055 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -27.161 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -378.255572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.255572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.364848 (E_RNA) where: Base-Base interactions energy: -255.957 where: short stacking energy: -107.753 Base-Backbone interact. energy: 1.715 local terms energy: -125.122668 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -23.460 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -300.312096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.312096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.549573 (E_RNA) where: Base-Base interactions energy: -204.370 where: short stacking energy: -89.376 Base-Backbone interact. energy: -0.964 local terms energy: -105.216230 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -19.975 Dist. restrs. and SS energy: 10.237 (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: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -310.002367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.002367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.748445 (E_RNA) where: Base-Base interactions energy: -210.573 where: short stacking energy: -95.960 Base-Backbone interact. energy: -2.186 local terms energy: -97.989648 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -17.770 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -299.151779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.151779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.946233 (E_RNA) where: Base-Base interactions energy: -202.938 where: short stacking energy: -91.643 Base-Backbone interact. energy: -0.273 local terms energy: -99.735560 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -17.176 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -426.150480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.150480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.026955 (E_RNA) where: Base-Base interactions energy: -286.018 where: short stacking energy: -124.576 Base-Backbone interact. energy: -1.046 local terms energy: -141.962803 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -429.996658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.996658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.355699 (E_RNA) where: Base-Base interactions energy: -296.322 where: short stacking energy: -124.676 Base-Backbone interact. energy: -0.676 local terms energy: -133.358138 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -416.859584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.859584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.584756 (E_RNA) where: Base-Base interactions energy: -281.224 where: short stacking energy: -116.677 Base-Backbone interact. energy: -0.053 local terms energy: -137.307404 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -403.390873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.390873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.236597 (E_RNA) where: Base-Base interactions energy: -279.732 where: short stacking energy: -120.586 Base-Backbone interact. energy: -0.059 local terms energy: -126.445192 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -378.935864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.935864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.042174 (E_RNA) where: Base-Base interactions energy: -262.535 where: short stacking energy: -100.894 Base-Backbone interact. energy: -0.572 local terms energy: -117.934760 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -22.267 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -367.086532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.086532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.502131 (E_RNA) where: Base-Base interactions energy: -234.298 where: short stacking energy: -109.431 Base-Backbone interact. energy: -0.918 local terms energy: -132.285469 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -38.606 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: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -359.699427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.699427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.405846 (E_RNA) where: Base-Base interactions energy: -250.938 where: short stacking energy: -92.911 Base-Backbone interact. energy: -1.088 local terms energy: -108.379311 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -20.426 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: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -335.774104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.774104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.004975 (E_RNA) where: Base-Base interactions energy: -214.671 where: short stacking energy: -92.148 Base-Backbone interact. energy: -0.236 local terms energy: -121.097813 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -21.922 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: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -319.610466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.610466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.746388 (E_RNA) where: Base-Base interactions energy: -214.616 where: short stacking energy: -91.514 Base-Backbone interact. energy: -0.457 local terms energy: -105.672748 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -313.553618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.553618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.840797 (E_RNA) where: Base-Base interactions energy: -198.604 where: short stacking energy: -86.981 Base-Backbone interact. energy: -0.464 local terms energy: -115.773306 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -434.109485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.109485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.166698 (E_RNA) where: Base-Base interactions energy: -304.615 where: short stacking energy: -123.461 Base-Backbone interact. energy: 0.161 local terms energy: -131.712804 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -32.401 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -426.418572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.418572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.040582 (E_RNA) where: Base-Base interactions energy: -291.118 where: short stacking energy: -124.084 Base-Backbone interact. energy: -0.233 local terms energy: -138.689630 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -418.848505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.848505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.132761 (E_RNA) where: Base-Base interactions energy: -294.255 where: short stacking energy: -125.298 Base-Backbone interact. energy: -1.113 local terms energy: -123.764739 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -36.088 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: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -413.387744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.387744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.151607 (E_RNA) where: Base-Base interactions energy: -287.199 where: short stacking energy: -129.015 Base-Backbone interact. energy: -1.150 local terms energy: -129.802443 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -382.713682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.713682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.139483 (E_RNA) where: Base-Base interactions energy: -268.012 where: short stacking energy: -108.150 Base-Backbone interact. energy: -0.282 local terms energy: -118.845629 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -26.326 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -361.243676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.243676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.428678 (E_RNA) where: Base-Base interactions energy: -238.389 where: short stacking energy: -101.794 Base-Backbone interact. energy: 0.254 local terms energy: -123.293868 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -31.249 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: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -367.687070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.687070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.292254 (E_RNA) where: Base-Base interactions energy: -258.290 where: short stacking energy: -109.389 Base-Backbone interact. energy: -0.470 local terms energy: -110.532893 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -327.510402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.510402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.096760 (E_RNA) where: Base-Base interactions energy: -213.579 where: short stacking energy: -99.707 Base-Backbone interact. energy: -0.796 local terms energy: -113.721234 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -301.014032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.014032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.048062 (E_RNA) where: Base-Base interactions energy: -203.940 where: short stacking energy: -83.093 Base-Backbone interact. energy: -0.145 local terms energy: -100.962872 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -17.774 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -298.585358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.585358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.879551 (E_RNA) where: Base-Base interactions energy: -191.174 where: short stacking energy: -80.519 Base-Backbone interact. energy: 0.853 local terms energy: -109.559143 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -18.232 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -431.841510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.841510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.709375 (E_RNA) where: Base-Base interactions energy: -300.063 where: short stacking energy: -115.613 Base-Backbone interact. energy: -0.684 local terms energy: -131.962189 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -28.771 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -418.806013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.806013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.360926 (E_RNA) where: Base-Base interactions energy: -292.473 where: short stacking energy: -126.366 Base-Backbone interact. energy: -0.404 local terms energy: -126.483905 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -412.935556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.935556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.567744 (E_RNA) where: Base-Base interactions energy: -289.679 where: short stacking energy: -125.014 Base-Backbone interact. energy: -0.320 local terms energy: -126.568560 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -397.424700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.424700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.802379 (E_RNA) where: Base-Base interactions energy: -272.203 where: short stacking energy: -108.020 Base-Backbone interact. energy: -0.436 local terms energy: -125.163351 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -398.743032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.743032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.560203 (E_RNA) where: Base-Base interactions energy: -284.487 where: short stacking energy: -121.218 Base-Backbone interact. energy: 0.356 local terms energy: -118.428862 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -28.275 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -375.983965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.983965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.542548 (E_RNA) where: Base-Base interactions energy: -265.635 where: short stacking energy: -107.001 Base-Backbone interact. energy: -0.160 local terms energy: -110.748102 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -31.289 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -357.775015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.775015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.116383 (E_RNA) where: Base-Base interactions energy: -241.738 where: short stacking energy: -95.849 Base-Backbone interact. energy: -0.190 local terms energy: -119.187975 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -335.199967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.199967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.423594 (E_RNA) where: Base-Base interactions energy: -230.781 where: short stacking energy: -107.552 Base-Backbone interact. energy: -0.259 local terms energy: -105.382844 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -26.618 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: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -303.362140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.362140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.941916 (E_RNA) where: Base-Base interactions energy: -199.898 where: short stacking energy: -85.566 Base-Backbone interact. energy: -0.307 local terms energy: -105.736857 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 2.580 (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: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -309.942740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.942740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.089742 (E_RNA) where: Base-Base interactions energy: -198.545 where: short stacking energy: -83.382 Base-Backbone interact. energy: -0.324 local terms energy: -112.220663 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -23.318 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -427.307515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.307515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.495133 (E_RNA) where: Base-Base interactions energy: -294.460 where: short stacking energy: -129.853 Base-Backbone interact. energy: -0.083 local terms energy: -135.951905 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -419.104493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.104493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.884034 (E_RNA) where: Base-Base interactions energy: -293.045 where: short stacking energy: -122.203 Base-Backbone interact. energy: 0.559 local terms energy: -127.398086 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -392.334472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.334472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.469693 (E_RNA) where: Base-Base interactions energy: -266.505 where: short stacking energy: -105.566 Base-Backbone interact. energy: 0.881 local terms energy: -129.845718 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -400.329134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.329134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.131264 (E_RNA) where: Base-Base interactions energy: -269.819 where: short stacking energy: -111.447 Base-Backbone interact. energy: -0.024 local terms energy: -133.288475 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -30.363 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -388.202070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.202070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.524852 (E_RNA) where: Base-Base interactions energy: -257.971 where: short stacking energy: -116.672 Base-Backbone interact. energy: -1.325 local terms energy: -131.229240 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -33.385 Dist. restrs. and SS energy: 2.323 (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: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -390.291878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.291878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.699805 (E_RNA) where: Base-Base interactions energy: -264.255 where: short stacking energy: -114.143 Base-Backbone interact. energy: -0.095 local terms energy: -129.349402 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -330.882967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.882967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.453828 (E_RNA) where: Base-Base interactions energy: -224.626 where: short stacking energy: -96.775 Base-Backbone interact. energy: -1.120 local terms energy: -107.708006 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -23.966 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -362.931698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.931698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.422161 (E_RNA) where: Base-Base interactions energy: -246.183 where: short stacking energy: -101.770 Base-Backbone interact. energy: -0.066 local terms energy: -120.172724 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -318.585060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.585060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.355273 (E_RNA) where: Base-Base interactions energy: -217.521 where: short stacking energy: -102.214 Base-Backbone interact. energy: -0.519 local terms energy: -103.315517 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -286.747997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.747997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.981840 (E_RNA) where: Base-Base interactions energy: -195.645 where: short stacking energy: -82.683 Base-Backbone interact. energy: 0.735 local terms energy: -93.072581 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -14.585 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -430.049895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.049895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.400532 (E_RNA) where: Base-Base interactions energy: -287.709 where: short stacking energy: -123.317 Base-Backbone interact. energy: -0.535 local terms energy: -145.156908 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 3.351 (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: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -412.786074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.786074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.374225 (E_RNA) where: Base-Base interactions energy: -284.383 where: short stacking energy: -114.670 Base-Backbone interact. energy: -0.146 local terms energy: -129.845566 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -390.358450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.358450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.037216 (E_RNA) where: Base-Base interactions energy: -272.110 where: short stacking energy: -110.640 Base-Backbone interact. energy: -1.515 local terms energy: -117.412380 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -24.383 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -387.148732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.148732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.672919 (E_RNA) where: Base-Base interactions energy: -258.484 where: short stacking energy: -103.878 Base-Backbone interact. energy: -0.037 local terms energy: -133.151950 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -398.132253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.132253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.654888 (E_RNA) where: Base-Base interactions energy: -269.129 where: short stacking energy: -110.586 Base-Backbone interact. energy: -0.508 local terms energy: -130.017351 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -388.576410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.576410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.873683 (E_RNA) where: Base-Base interactions energy: -260.509 where: short stacking energy: -111.380 Base-Backbone interact. energy: -1.640 local terms energy: -130.724195 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -29.033 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -339.566318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.566318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.618386 (E_RNA) where: Base-Base interactions energy: -226.247 where: short stacking energy: -109.794 Base-Backbone interact. energy: -0.599 local terms energy: -116.772100 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -356.909206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.909206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.225659 (E_RNA) where: Base-Base interactions energy: -244.149 where: short stacking energy: -110.784 Base-Backbone interact. energy: -1.737 local terms energy: -114.339961 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -29.752 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -300.820412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.820412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.592208 (E_RNA) where: Base-Base interactions energy: -206.305 where: short stacking energy: -78.370 Base-Backbone interact. energy: -0.834 local terms energy: -94.453809 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -299.763197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.763197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.830197 (E_RNA) where: Base-Base interactions energy: -200.995 where: short stacking energy: -78.307 Base-Backbone interact. energy: -0.563 local terms energy: -101.271571 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -18.451 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -436.824587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.824587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.706604 (E_RNA) where: Base-Base interactions energy: -306.557 where: short stacking energy: -112.094 Base-Backbone interact. energy: -1.205 local terms energy: -129.944503 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -422.256725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.256725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.983935 (E_RNA) where: Base-Base interactions energy: -283.271 where: short stacking energy: -125.465 Base-Backbone interact. energy: 1.052 local terms energy: -143.765047 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -415.019368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.019368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.833619 (E_RNA) where: Base-Base interactions energy: -290.617 where: short stacking energy: -125.288 Base-Backbone interact. energy: -0.931 local terms energy: -126.284753 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -390.584781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.584781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.848866 (E_RNA) where: Base-Base interactions energy: -274.538 where: short stacking energy: -106.016 Base-Backbone interact. energy: -1.246 local terms energy: -116.064945 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -25.775 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -403.068507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.068507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.947274 (E_RNA) where: Base-Base interactions energy: -280.329 where: short stacking energy: -102.375 Base-Backbone interact. energy: -2.295 local terms energy: -121.322846 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -31.253 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: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -387.898857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.898857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.690523 (E_RNA) where: Base-Base interactions energy: -253.187 where: short stacking energy: -104.174 Base-Backbone interact. energy: -0.261 local terms energy: -135.243065 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -32.459 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -380.169786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.169786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.513096 (E_RNA) where: Base-Base interactions energy: -267.030 where: short stacking energy: -120.096 Base-Backbone interact. energy: 0.712 local terms energy: -115.195254 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -28.650 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: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -335.782492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.782492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.644438 (E_RNA) where: Base-Base interactions energy: -214.628 where: short stacking energy: -91.846 Base-Backbone interact. energy: 0.410 local terms energy: -122.427284 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -312.737824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.737824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.912399 (E_RNA) where: Base-Base interactions energy: -209.167 where: short stacking energy: -97.872 Base-Backbone interact. energy: -0.177 local terms energy: -106.568854 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -26.069 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -297.538908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.538908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.396237 (E_RNA) where: Base-Base interactions energy: -199.485 where: short stacking energy: -92.893 Base-Backbone interact. energy: 1.308 local terms energy: -104.218775 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -22.846 Dist. restrs. and SS energy: 4.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -435.952183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.952183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.405960 (E_RNA) where: Base-Base interactions energy: -305.632 where: short stacking energy: -129.604 Base-Backbone interact. energy: 0.149 local terms energy: -130.923246 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -34.792 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: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -410.134863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.134863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.616327 (E_RNA) where: Base-Base interactions energy: -279.885 where: short stacking energy: -124.168 Base-Backbone interact. energy: -1.587 local terms energy: -132.144501 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -406.125811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.125811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.300851 (E_RNA) where: Base-Base interactions energy: -273.754 where: short stacking energy: -111.305 Base-Backbone interact. energy: -0.463 local terms energy: -135.083844 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -393.617621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.617621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.296800 (E_RNA) where: Base-Base interactions energy: -271.976 where: short stacking energy: -102.451 Base-Backbone interact. energy: 0.117 local terms energy: -123.438313 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -24.624 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -399.393187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.393187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.135164 (E_RNA) where: Base-Base interactions energy: -279.103 where: short stacking energy: -107.709 Base-Backbone interact. energy: -0.268 local terms energy: -121.764433 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -26.272 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -381.215772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.215772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.052278 (E_RNA) where: Base-Base interactions energy: -259.727 where: short stacking energy: -101.864 Base-Backbone interact. energy: 6.539 local terms energy: -128.864114 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -27.177 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: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -385.344410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.344410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.397077 (E_RNA) where: Base-Base interactions energy: -275.328 where: short stacking energy: -106.201 Base-Backbone interact. energy: -0.090 local terms energy: -110.979450 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -29.023 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -326.374692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.374692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.213059 (E_RNA) where: Base-Base interactions energy: -214.413 where: short stacking energy: -101.873 Base-Backbone interact. energy: -0.134 local terms energy: -112.666739 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -332.910133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.910133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.166490 (E_RNA) where: Base-Base interactions energy: -219.935 where: short stacking energy: -93.214 Base-Backbone interact. energy: -0.714 local terms energy: -115.517822 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -28.659 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -290.625665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.625665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.983271 (E_RNA) where: Base-Base interactions energy: -187.502 where: short stacking energy: -79.524 Base-Backbone interact. energy: -0.619 local terms energy: -107.862410 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 5.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -429.155463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.155463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.976759 (E_RNA) where: Base-Base interactions energy: -292.295 where: short stacking energy: -124.583 Base-Backbone interact. energy: -0.995 local terms energy: -138.686311 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -434.928644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.928644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.687090 (E_RNA) where: Base-Base interactions energy: -305.577 where: short stacking energy: -122.305 Base-Backbone interact. energy: -0.038 local terms energy: -130.071891 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -30.906 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -408.979691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.979691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.014103 (E_RNA) where: Base-Base interactions energy: -283.090 where: short stacking energy: -126.873 Base-Backbone interact. energy: -0.075 local terms energy: -126.849615 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -408.520547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.520547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.838898 (E_RNA) where: Base-Base interactions energy: -281.281 where: short stacking energy: -122.865 Base-Backbone interact. energy: -0.071 local terms energy: -133.486828 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 6.318 (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: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -394.898623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.898623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.900772 (E_RNA) where: Base-Base interactions energy: -261.486 where: short stacking energy: -109.208 Base-Backbone interact. energy: -1.563 local terms energy: -133.851832 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -32.958 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: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -397.770693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.770693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.557364 (E_RNA) where: Base-Base interactions energy: -277.823 where: short stacking energy: -112.424 Base-Backbone interact. energy: -0.692 local terms energy: -123.042606 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -317.814354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.814354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.498597 (E_RNA) where: Base-Base interactions energy: -213.439 where: short stacking energy: -98.647 Base-Backbone interact. energy: -0.308 local terms energy: -107.752067 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 3.684 (S_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: 54 Temperature: 1.250000 Total energy: -372.414535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.414535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.401719 (E_RNA) where: Base-Base interactions energy: -261.513 where: short stacking energy: -105.862 Base-Backbone interact. energy: 0.797 local terms energy: -112.685697 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -312.980508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.980508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.767145 (E_RNA) where: Base-Base interactions energy: -203.415 where: short stacking energy: -91.256 Base-Backbone interact. energy: -0.909 local terms energy: -109.443110 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -309.786287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.786287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.766525 (E_RNA) where: Base-Base interactions energy: -221.628 where: short stacking energy: -92.089 Base-Backbone interact. energy: -0.960 local terms energy: -92.178224 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -3.205 tors. eta vs tors. theta energy: -25.676 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -425.215655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.215655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.789223 (E_RNA) where: Base-Base interactions energy: -301.701 where: short stacking energy: -130.260 Base-Backbone interact. energy: -1.816 local terms energy: -125.272275 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -436.145224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.145224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.060686 (E_RNA) where: Base-Base interactions energy: -301.521 where: short stacking energy: -120.417 Base-Backbone interact. energy: 0.003 local terms energy: -135.542761 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -396.094971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.094971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.444637 (E_RNA) where: Base-Base interactions energy: -280.247 where: short stacking energy: -112.121 Base-Backbone interact. energy: -0.304 local terms energy: -116.894170 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -30.298 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -404.761551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.761551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.229767 (E_RNA) where: Base-Base interactions energy: -278.503 where: short stacking energy: -118.138 Base-Backbone interact. energy: 0.248 local terms energy: -130.974935 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: 4.468 (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: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -406.224298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.224298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.061144 (E_RNA) where: Base-Base interactions energy: -276.547 where: short stacking energy: -117.161 Base-Backbone interact. energy: -0.250 local terms energy: -132.263950 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -399.684565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.684565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.613532 (E_RNA) where: Base-Base interactions energy: -283.148 where: short stacking energy: -125.195 Base-Backbone interact. energy: 0.893 local terms energy: -120.358626 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -314.934955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.934955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.666665 (E_RNA) where: Base-Base interactions energy: -194.640 where: short stacking energy: -86.585 Base-Backbone interact. energy: -1.145 local terms energy: -120.881296 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -373.076993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.076993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.943900 (E_RNA) where: Base-Base interactions energy: -249.840 where: short stacking energy: -106.229 Base-Backbone interact. energy: -0.135 local terms energy: -125.968948 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -29.454 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -338.090765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.090765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.155008 (E_RNA) where: Base-Base interactions energy: -216.578 where: short stacking energy: -102.019 Base-Backbone interact. energy: 0.404 local terms energy: -124.980697 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -32.498 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -302.402454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.402454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.724274 (E_RNA) where: Base-Base interactions energy: -199.488 where: short stacking energy: -88.712 Base-Backbone interact. energy: 0.042 local terms energy: -104.277869 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -5.751 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -436.888556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.888556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.071117 (E_RNA) where: Base-Base interactions energy: -293.338 where: short stacking energy: -133.389 Base-Backbone interact. energy: -0.005 local terms energy: -146.728915 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -423.557926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.557926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.793481 (E_RNA) where: Base-Base interactions energy: -293.451 where: short stacking energy: -121.372 Base-Backbone interact. energy: -1.604 local terms energy: -129.737795 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -33.698 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: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -415.111899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.111899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.119584 (E_RNA) where: Base-Base interactions energy: -289.001 where: short stacking energy: -126.224 Base-Backbone interact. energy: -0.820 local terms energy: -128.298501 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -404.251162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.251162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.068080 (E_RNA) where: Base-Base interactions energy: -273.330 where: short stacking energy: -113.778 Base-Backbone interact. energy: -0.798 local terms energy: -130.940722 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -396.395981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.395981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.582719 (E_RNA) where: Base-Base interactions energy: -282.022 where: short stacking energy: -105.517 Base-Backbone interact. energy: -0.491 local terms energy: -115.070386 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -376.098528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.098528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.855034 (E_RNA) where: Base-Base interactions energy: -252.589 where: short stacking energy: -113.793 Base-Backbone interact. energy: -0.088 local terms energy: -127.177586 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -30.219 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -391.568245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.568245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.203868 (E_RNA) where: Base-Base interactions energy: -262.876 where: short stacking energy: -119.353 Base-Backbone interact. energy: -0.691 local terms energy: -131.636441 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -307.456454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.456454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.058402 (E_RNA) where: Base-Base interactions energy: -205.312 where: short stacking energy: -107.228 Base-Backbone interact. energy: -0.684 local terms energy: -104.062255 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -22.117 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -315.511915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.511915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.778555 (E_RNA) where: Base-Base interactions energy: -203.413 where: short stacking energy: -87.698 Base-Backbone interact. energy: -1.052 local terms energy: -111.313664 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -26.277 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: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -289.299844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.299844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.529379 (E_RNA) where: Base-Base interactions energy: -191.626 where: short stacking energy: -83.880 Base-Backbone interact. energy: -2.165 local terms energy: -96.738796 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -433.152449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.152449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.458423 (E_RNA) where: Base-Base interactions energy: -294.968 where: short stacking energy: -136.214 Base-Backbone interact. energy: -0.033 local terms energy: -141.456957 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -423.508275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.508275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.836573 (E_RNA) where: Base-Base interactions energy: -297.598 where: short stacking energy: -120.931 Base-Backbone interact. energy: -0.252 local terms energy: -128.986923 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -426.391444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.391444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.560276 (E_RNA) where: Base-Base interactions energy: -294.289 where: short stacking energy: -119.768 Base-Backbone interact. energy: -0.477 local terms energy: -132.794012 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -30.757 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -401.526936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.526936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.542967 (E_RNA) where: Base-Base interactions energy: -281.281 where: short stacking energy: -112.879 Base-Backbone interact. energy: -0.435 local terms energy: -120.827135 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -405.320214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.320214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.880640 (E_RNA) where: Base-Base interactions energy: -280.558 where: short stacking energy: -117.475 Base-Backbone interact. energy: -0.796 local terms energy: -125.526423 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -382.906076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.906076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.978726 (E_RNA) where: Base-Base interactions energy: -260.527 where: short stacking energy: -111.606 Base-Backbone interact. energy: -1.715 local terms energy: -124.737099 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -374.873522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.873522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.267450 (E_RNA) where: Base-Base interactions energy: -251.909 where: short stacking energy: -119.263 Base-Backbone interact. energy: -0.413 local terms energy: -124.945023 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -29.798 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -323.653238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.653238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.765051 (E_RNA) where: Base-Base interactions energy: -214.168 where: short stacking energy: -102.407 Base-Backbone interact. energy: -0.138 local terms energy: -111.458442 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -305.550364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.550364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.904406 (E_RNA) where: Base-Base interactions energy: -200.116 where: short stacking energy: -99.485 Base-Backbone interact. energy: -0.171 local terms energy: -108.617566 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -302.231887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.231887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.172355 (E_RNA) where: Base-Base interactions energy: -211.456 where: short stacking energy: -101.405 Base-Backbone interact. energy: 1.548 local terms energy: -93.264832 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -25.425 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: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -445.444040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.444040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.171356 (E_RNA) where: Base-Base interactions energy: -304.395 where: short stacking energy: -134.446 Base-Backbone interact. energy: -1.145 local terms energy: -142.631245 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -422.691678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.691678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.758074 (E_RNA) where: Base-Base interactions energy: -283.357 where: short stacking energy: -125.746 Base-Backbone interact. energy: -0.495 local terms energy: -140.906441 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -32.660 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -416.108846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.108846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.172890 (E_RNA) where: Base-Base interactions energy: -287.206 where: short stacking energy: -118.282 Base-Backbone interact. energy: -0.638 local terms energy: -129.328873 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -415.076051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.076051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.326399 (E_RNA) where: Base-Base interactions energy: -298.308 where: short stacking energy: -117.645 Base-Backbone interact. energy: 1.123 local terms energy: -119.141792 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -387.392215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.392215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.554083 (E_RNA) where: Base-Base interactions energy: -265.733 where: short stacking energy: -109.473 Base-Backbone interact. energy: -0.308 local terms energy: -124.513453 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 3.162 (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: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -394.064623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.064623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.604924 (E_RNA) where: Base-Base interactions energy: -272.459 where: short stacking energy: -116.136 Base-Backbone interact. energy: -1.749 local terms energy: -123.396852 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -323.607617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.607617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.270892 (E_RNA) where: Base-Base interactions energy: -210.761 where: short stacking energy: -100.627 Base-Backbone interact. energy: -1.830 local terms energy: -115.679792 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -22.625 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -378.362547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.362547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.498975 (E_RNA) where: Base-Base interactions energy: -258.098 where: short stacking energy: -111.691 Base-Backbone interact. energy: -0.100 local terms energy: -121.300839 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -332.013661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.013661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.981740 (E_RNA) where: Base-Base interactions energy: -219.759 where: short stacking energy: -97.739 Base-Backbone interact. energy: -0.851 local terms energy: -112.372311 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -296.071307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.071307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.688956 (E_RNA) where: Base-Base interactions energy: -191.939 where: short stacking energy: -81.719 Base-Backbone interact. energy: 0.282 local terms energy: -107.032353 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -21.880 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -432.130262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.130262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.913095 (E_RNA) where: Base-Base interactions energy: -290.099 where: short stacking energy: -129.687 Base-Backbone interact. energy: -0.271 local terms energy: -145.543830 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -432.873494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.873494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.080265 (E_RNA) where: Base-Base interactions energy: -294.357 where: short stacking energy: -127.299 Base-Backbone interact. energy: 0.044 local terms energy: -140.767237 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -431.222625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.222625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.403382 (E_RNA) where: Base-Base interactions energy: -296.613 where: short stacking energy: -123.128 Base-Backbone interact. energy: -0.699 local terms energy: -135.091294 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -407.338795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.338795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.047713 (E_RNA) where: Base-Base interactions energy: -273.269 where: short stacking energy: -121.212 Base-Backbone interact. energy: -0.193 local terms energy: -137.586637 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -392.738436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.738436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.331183 (E_RNA) where: Base-Base interactions energy: -271.040 where: short stacking energy: -112.636 Base-Backbone interact. energy: -0.114 local terms energy: -124.177330 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -398.363219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.363219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.828726 (E_RNA) where: Base-Base interactions energy: -278.825 where: short stacking energy: -105.015 Base-Backbone interact. energy: -2.308 local terms energy: -120.695471 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 3.466 (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: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -345.530370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.530370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.367841 (E_RNA) where: Base-Base interactions energy: -233.039 where: short stacking energy: -105.139 Base-Backbone interact. energy: -0.114 local terms energy: -113.214323 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -349.199538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.199538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.531073 (E_RNA) where: Base-Base interactions energy: -246.844 where: short stacking energy: -107.264 Base-Backbone interact. energy: -0.249 local terms energy: -102.438736 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -26.672 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: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -291.644870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.644870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.702791 (E_RNA) where: Base-Base interactions energy: -191.517 where: short stacking energy: -72.716 Base-Backbone interact. energy: 1.392 local terms energy: -103.578589 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -13.735 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -314.280952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.280952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.671035 (E_RNA) where: Base-Base interactions energy: -206.247 where: short stacking energy: -88.598 Base-Backbone interact. energy: -1.248 local terms energy: -109.175366 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -25.693 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -430.934410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.934410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.665704 (E_RNA) where: Base-Base interactions energy: -295.287 where: short stacking energy: -138.919 Base-Backbone interact. energy: -0.029 local terms energy: -139.349218 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -32.610 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -407.932786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.932786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.181264 (E_RNA) where: Base-Base interactions energy: -274.011 where: short stacking energy: -114.952 Base-Backbone interact. energy: -2.194 local terms energy: -134.976143 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -401.490053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.490053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.083083 (E_RNA) where: Base-Base interactions energy: -279.609 where: short stacking energy: -116.675 Base-Backbone interact. energy: -1.064 local terms energy: -121.410163 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -406.766493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.766493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.464941 (E_RNA) where: Base-Base interactions energy: -271.333 where: short stacking energy: -118.290 Base-Backbone interact. energy: -0.431 local terms energy: -135.701192 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -35.502 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: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -408.928069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.928069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.166964 (E_RNA) where: Base-Base interactions energy: -280.117 where: short stacking energy: -125.797 Base-Backbone interact. energy: 0.901 local terms energy: -133.951173 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 4.239 (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: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -378.580959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.580959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.225919 (E_RNA) where: Base-Base interactions energy: -268.358 where: short stacking energy: -98.887 Base-Backbone interact. energy: -1.030 local terms energy: -112.838317 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -361.615525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.615525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.817463 (E_RNA) where: Base-Base interactions energy: -239.451 where: short stacking energy: -109.125 Base-Backbone interact. energy: -0.192 local terms energy: -122.174777 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -32.171 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: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -316.655219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.655219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.550964 (E_RNA) where: Base-Base interactions energy: -204.983 where: short stacking energy: -90.041 Base-Backbone interact. energy: -0.460 local terms energy: -113.107302 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -299.343045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.343045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.656438 (E_RNA) where: Base-Base interactions energy: -201.819 where: short stacking energy: -73.583 Base-Backbone interact. energy: -0.590 local terms energy: -100.247769 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -17.069 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -304.101719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.101719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.031196 (E_RNA) where: Base-Base interactions energy: -197.027 where: short stacking energy: -75.864 Base-Backbone interact. energy: -0.827 local terms energy: -108.177476 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -16.178 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -445.549740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.549740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.679563 (E_RNA) where: Base-Base interactions energy: -303.607 where: short stacking energy: -131.567 Base-Backbone interact. energy: -1.586 local terms energy: -143.486374 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 3.130 (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: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -414.731937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.731937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.161120 (E_RNA) where: Base-Base interactions energy: -282.099 where: short stacking energy: -127.240 Base-Backbone interact. energy: -0.075 local terms energy: -135.987117 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -407.930556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.930556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.968461 (E_RNA) where: Base-Base interactions energy: -284.903 where: short stacking energy: -114.670 Base-Backbone interact. energy: -0.713 local terms energy: -124.351965 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -397.903972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.903972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.235564 (E_RNA) where: Base-Base interactions energy: -276.360 where: short stacking energy: -107.794 Base-Backbone interact. energy: -1.588 local terms energy: -121.286862 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -32.591 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -392.439130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.439130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.122795 (E_RNA) where: Base-Base interactions energy: -265.942 where: short stacking energy: -112.131 Base-Backbone interact. energy: -0.149 local terms energy: -130.032367 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -378.991223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.991223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.557141 (E_RNA) where: Base-Base interactions energy: -269.118 where: short stacking energy: -91.893 Base-Backbone interact. energy: -0.589 local terms energy: -116.850340 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -21.003 Dist. restrs. and SS energy: 7.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -378.651916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.651916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.019463 (E_RNA) where: Base-Base interactions energy: -265.580 where: short stacking energy: -124.563 Base-Backbone interact. energy: -1.256 local terms energy: -115.183668 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -303.496932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.496932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.062984 (E_RNA) where: Base-Base interactions energy: -214.719 where: short stacking energy: -87.996 Base-Backbone interact. energy: -0.800 local terms energy: -91.543937 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -22.019 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -309.737847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.737847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.447149 (E_RNA) where: Base-Base interactions energy: -198.259 where: short stacking energy: -86.860 Base-Backbone interact. energy: 2.776 local terms energy: -114.963644 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -23.858 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: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -282.738424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.738424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.164984 (E_RNA) where: Base-Base interactions energy: -184.221 where: short stacking energy: -88.669 Base-Backbone interact. energy: -0.318 local terms energy: -100.626028 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -21.256 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -431.895366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.895366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.221881 (E_RNA) where: Base-Base interactions energy: -294.635 where: short stacking energy: -126.203 Base-Backbone interact. energy: -1.122 local terms energy: -139.464846 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -418.855416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.855416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.823684 (E_RNA) where: Base-Base interactions energy: -290.169 where: short stacking energy: -129.728 Base-Backbone interact. energy: -0.998 local terms energy: -131.657148 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -421.125075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.125075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.658953 (E_RNA) where: Base-Base interactions energy: -289.692 where: short stacking energy: -130.417 Base-Backbone interact. energy: -0.033 local terms energy: -134.933615 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -387.575710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.575710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.666029 (E_RNA) where: Base-Base interactions energy: -263.721 where: short stacking energy: -106.354 Base-Backbone interact. energy: -0.019 local terms energy: -127.926546 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -29.156 Dist. restrs. and SS energy: 4.090 (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: 62 Temperature: 1.100000 Total energy: -397.079406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.079406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.629510 (E_RNA) where: Base-Base interactions energy: -277.809 where: short stacking energy: -115.010 Base-Backbone interact. energy: -0.449 local terms energy: -122.371498 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -31.411 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -394.770828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.770828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.819588 (E_RNA) where: Base-Base interactions energy: -279.242 where: short stacking energy: -113.501 Base-Backbone interact. energy: -0.125 local terms energy: -119.452117 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -27.984 Dist. restrs. and SS energy: 4.049 (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: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -354.419160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.419160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.922033 (E_RNA) where: Base-Base interactions energy: -242.120 where: short stacking energy: -110.128 Base-Backbone interact. energy: -1.198 local terms energy: -111.604268 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -29.076 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: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -330.227079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.227079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.311830 (E_RNA) where: Base-Base interactions energy: -228.994 where: short stacking energy: -93.234 Base-Backbone interact. energy: -1.028 local terms energy: -104.289385 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -24.079 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -327.986546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.986546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.919263 (E_RNA) where: Base-Base interactions energy: -222.524 where: short stacking energy: -100.683 Base-Backbone interact. energy: -0.665 local terms energy: -105.730873 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -307.683730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.683730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.252199 (E_RNA) where: Base-Base interactions energy: -200.430 where: short stacking energy: -90.078 Base-Backbone interact. energy: -0.887 local terms energy: -108.936049 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -431.587941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.587941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.775434 (E_RNA) where: Base-Base interactions energy: -298.330 where: short stacking energy: -123.167 Base-Backbone interact. energy: 0.866 local terms energy: -137.311206 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -420.636379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.636379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.899733 (E_RNA) where: Base-Base interactions energy: -287.364 where: short stacking energy: -116.737 Base-Backbone interact. energy: -0.200 local terms energy: -136.335363 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: 3.263 (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: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -407.767764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.767764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.321387 (E_RNA) where: Base-Base interactions energy: -279.656 where: short stacking energy: -115.760 Base-Backbone interact. energy: 1.369 local terms energy: -133.034688 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -30.210 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -405.609206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.609206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.909059 (E_RNA) where: Base-Base interactions energy: -275.521 where: short stacking energy: -114.903 Base-Backbone interact. energy: 1.890 local terms energy: -133.277819 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -398.689842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.689842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.091230 (E_RNA) where: Base-Base interactions energy: -276.090 where: short stacking energy: -106.424 Base-Backbone interact. energy: -0.141 local terms energy: -125.860678 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -31.240 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -401.484770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.484770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.316106 (E_RNA) where: Base-Base interactions energy: -280.657 where: short stacking energy: -121.094 Base-Backbone interact. energy: -0.539 local terms energy: -124.120260 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -32.721 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -361.106822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.106822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.106492 (E_RNA) where: Base-Base interactions energy: -252.243 where: short stacking energy: -109.669 Base-Backbone interact. energy: -1.024 local terms energy: -108.839219 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -340.865437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.865437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.883548 (E_RNA) where: Base-Base interactions energy: -229.415 where: short stacking energy: -99.913 Base-Backbone interact. energy: -0.833 local terms energy: -111.635730 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -327.349034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.349034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.579120 (E_RNA) where: Base-Base interactions energy: -229.946 where: short stacking energy: -101.071 Base-Backbone interact. energy: -0.022 local terms energy: -106.610436 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -26.239 Dist. restrs. and SS energy: 9.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -299.339737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.339737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.473228 (E_RNA) where: Base-Base interactions energy: -200.027 where: short stacking energy: -79.329 Base-Backbone interact. energy: -1.171 local terms energy: -98.275506 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -20.233 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: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -428.713309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.713309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.146165 (E_RNA) where: Base-Base interactions energy: -297.760 where: short stacking energy: -129.155 Base-Backbone interact. energy: -0.034 local terms energy: -133.352397 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -414.572580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.572580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.440819 (E_RNA) where: Base-Base interactions energy: -291.209 where: short stacking energy: -130.522 Base-Backbone interact. energy: -0.595 local terms energy: -126.636755 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -29.676 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -411.053088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.053088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.532251 (E_RNA) where: Base-Base interactions energy: -287.329 where: short stacking energy: -115.034 Base-Backbone interact. energy: -0.526 local terms energy: -124.677286 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -28.225 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -403.496859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.496859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.597237 (E_RNA) where: Base-Base interactions energy: -284.081 where: short stacking energy: -120.552 Base-Backbone interact. energy: 1.033 local terms energy: -124.549478 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -32.697 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -392.773380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.773380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.402355 (E_RNA) where: Base-Base interactions energy: -266.333 where: short stacking energy: -117.309 Base-Backbone interact. energy: -0.331 local terms energy: -129.738797 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -30.460 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -389.889892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.889892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.336800 (E_RNA) where: Base-Base interactions energy: -276.288 where: short stacking energy: -119.642 Base-Backbone interact. energy: -0.642 local terms energy: -116.406518 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -343.886886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.886886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.906516 (E_RNA) where: Base-Base interactions energy: -227.742 where: short stacking energy: -102.615 Base-Backbone interact. energy: -0.769 local terms energy: -116.395390 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -31.414 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: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -316.557999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.557999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.800243 (E_RNA) where: Base-Base interactions energy: -209.454 where: short stacking energy: -90.935 Base-Backbone interact. energy: -0.465 local terms energy: -107.881919 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -349.430060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.430060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.582226 (E_RNA) where: Base-Base interactions energy: -235.738 where: short stacking energy: -101.475 Base-Backbone interact. energy: -0.224 local terms energy: -116.619985 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -25.364 Dist. restrs. and SS energy: 3.152 (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: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -285.040256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.040256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.411212 (E_RNA) where: Base-Base interactions energy: -195.642 where: short stacking energy: -72.608 Base-Backbone interact. energy: -0.406 local terms energy: -95.363759 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 6.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -423.100862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.100862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.481263 (E_RNA) where: Base-Base interactions energy: -287.477 where: short stacking energy: -124.141 Base-Backbone interact. energy: -0.787 local terms energy: -138.218007 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: 3.380 (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: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -425.033338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.033338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.650301 (E_RNA) where: Base-Base interactions energy: -288.871 where: short stacking energy: -117.010 Base-Backbone interact. energy: -0.644 local terms energy: -136.134571 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -34.639 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: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -416.334875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.334875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.203912 (E_RNA) where: Base-Base interactions energy: -275.993 where: short stacking energy: -126.349 Base-Backbone interact. energy: -1.710 local terms energy: -142.501866 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -38.184 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -419.894817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.894817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.963464 (E_RNA) where: Base-Base interactions energy: -281.629 where: short stacking energy: -127.782 Base-Backbone interact. energy: -0.675 local terms energy: -140.659128 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -409.525376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.525376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.533868 (E_RNA) where: Base-Base interactions energy: -289.829 where: short stacking energy: -122.816 Base-Backbone interact. energy: 0.531 local terms energy: -123.236307 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -29.665 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -366.471307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.471307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.949432 (E_RNA) where: Base-Base interactions energy: -245.356 where: short stacking energy: -110.538 Base-Backbone interact. energy: -1.273 local terms energy: -120.321134 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -367.520021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.520021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.110970 (E_RNA) where: Base-Base interactions energy: -252.474 where: short stacking energy: -101.232 Base-Backbone interact. energy: -0.059 local terms energy: -117.578053 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -367.981018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.981018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.114102 (E_RNA) where: Base-Base interactions energy: -255.228 where: short stacking energy: -96.384 Base-Backbone interact. energy: -0.838 local terms energy: -113.048035 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -30.594 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: 65 Temperature: 1.300000 Total energy: -312.815706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.815706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.314376 (E_RNA) where: Base-Base interactions energy: -204.972 where: short stacking energy: -95.952 Base-Backbone interact. energy: -1.159 local terms energy: -109.183441 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -27.399 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -285.723987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.723987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.189163 (E_RNA) where: Base-Base interactions energy: -190.800 where: short stacking energy: -79.651 Base-Backbone interact. energy: -0.808 local terms energy: -94.580668 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -19.024 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: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -439.937201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.937201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.026038 (E_RNA) where: Base-Base interactions energy: -304.481 where: short stacking energy: -124.152 Base-Backbone interact. energy: -1.042 local terms energy: -135.503143 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -32.862 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -406.762178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.762178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.970033 (E_RNA) where: Base-Base interactions energy: -278.442 where: short stacking energy: -129.416 Base-Backbone interact. energy: -0.575 local terms energy: -131.952737 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -29.756 Dist. restrs. and SS energy: 4.208 (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: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -414.653290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.653290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.914309 (E_RNA) where: Base-Base interactions energy: -272.424 where: short stacking energy: -122.053 Base-Backbone interact. energy: -1.176 local terms energy: -144.313871 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -406.314831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.314831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.197982 (E_RNA) where: Base-Base interactions energy: -268.625 where: short stacking energy: -123.591 Base-Backbone interact. energy: -0.364 local terms energy: -141.209241 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 3.883 (S_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: 66 Temperature: 1.100000 Total energy: -414.468552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.468552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.108198 (E_RNA) where: Base-Base interactions energy: -278.464 where: short stacking energy: -124.671 Base-Backbone interact. energy: -0.779 local terms energy: -138.865440 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -372.719888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.719888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.577376 (E_RNA) where: Base-Base interactions energy: -249.877 where: short stacking energy: -116.603 Base-Backbone interact. energy: -0.229 local terms energy: -123.470607 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -28.573 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: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -372.984607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.984607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.199785 (E_RNA) where: Base-Base interactions energy: -262.261 where: short stacking energy: -101.149 Base-Backbone interact. energy: -0.134 local terms energy: -111.804527 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -31.536 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -317.583776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.583776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.833980 (E_RNA) where: Base-Base interactions energy: -211.655 where: short stacking energy: -89.842 Base-Backbone interact. energy: -0.283 local terms energy: -110.895227 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -22.740 Dist. restrs. and SS energy: 5.250 (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: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -295.718729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.718729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.598946 (E_RNA) where: Base-Base interactions energy: -190.727 where: short stacking energy: -80.656 Base-Backbone interact. energy: -0.155 local terms energy: -106.716708 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -303.438016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.438016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.331957 (E_RNA) where: Base-Base interactions energy: -199.450 where: short stacking energy: -92.850 Base-Backbone interact. energy: -0.083 local terms energy: -105.798399 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -20.753 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -434.101940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.101940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.452179 (E_RNA) where: Base-Base interactions energy: -299.380 where: short stacking energy: -124.257 Base-Backbone interact. energy: -0.747 local terms energy: -135.324633 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -413.502807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.502807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.160485 (E_RNA) where: Base-Base interactions energy: -276.162 where: short stacking energy: -120.276 Base-Backbone interact. energy: -1.654 local terms energy: -139.344334 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -426.316570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.316570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.551263 (E_RNA) where: Base-Base interactions energy: -288.030 where: short stacking energy: -124.474 Base-Backbone interact. energy: -0.263 local terms energy: -141.258095 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 3.235 (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: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -405.912860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.912860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.340485 (E_RNA) where: Base-Base interactions energy: -280.926 where: short stacking energy: -117.325 Base-Backbone interact. energy: -0.317 local terms energy: -128.098200 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -397.761413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.761413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.476987 (E_RNA) where: Base-Base interactions energy: -261.263 where: short stacking energy: -122.508 Base-Backbone interact. energy: -0.114 local terms energy: -140.099895 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 3.716 (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: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -345.655382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.655382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.863217 (E_RNA) where: Base-Base interactions energy: -236.022 where: short stacking energy: -101.960 Base-Backbone interact. energy: -1.560 local terms energy: -109.281764 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -21.215 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: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -391.136380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.136380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.100321 (E_RNA) where: Base-Base interactions energy: -263.075 where: short stacking energy: -122.295 Base-Backbone interact. energy: -0.441 local terms energy: -128.584570 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -31.718 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -313.915653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.915653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.858902 (E_RNA) where: Base-Base interactions energy: -207.334 where: short stacking energy: -93.202 Base-Backbone interact. energy: -1.045 local terms energy: -106.479988 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -27.471 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: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -320.447592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.447592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.748002 (E_RNA) where: Base-Base interactions energy: -216.712 where: short stacking energy: -109.532 Base-Backbone interact. energy: -0.699 local terms energy: -105.337127 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -32.925 Dist. restrs. and SS energy: 2.300 (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: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -294.121936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.121936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.000679 (E_RNA) where: Base-Base interactions energy: -195.214 where: short stacking energy: -86.452 Base-Backbone interact. energy: -0.258 local terms energy: -99.528118 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -19.158 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: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -436.346603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.346603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.628342 (E_RNA) where: Base-Base interactions energy: -292.838 where: short stacking energy: -126.859 Base-Backbone interact. energy: -1.631 local terms energy: -143.158851 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -31.692 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -413.088154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.088154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.530807 (E_RNA) where: Base-Base interactions energy: -284.345 where: short stacking energy: -113.704 Base-Backbone interact. energy: -0.894 local terms energy: -131.292289 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -405.420819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.420819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.798597 (E_RNA) where: Base-Base interactions energy: -275.421 where: short stacking energy: -122.547 Base-Backbone interact. energy: -0.149 local terms energy: -133.228964 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -407.810881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.810881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.477518 (E_RNA) where: Base-Base interactions energy: -270.503 where: short stacking energy: -112.227 Base-Backbone interact. energy: -1.434 local terms energy: -137.540053 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -32.727 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: 68 Temperature: 1.100000 Total energy: -401.554497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.554497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.615971 (E_RNA) where: Base-Base interactions energy: -269.256 where: short stacking energy: -120.163 Base-Backbone interact. energy: -1.042 local terms energy: -135.317860 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 4.061 (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: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -347.158504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.158504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.905678 (E_RNA) where: Base-Base interactions energy: -218.493 where: short stacking energy: -105.427 Base-Backbone interact. energy: -0.192 local terms energy: -129.220666 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -27.723 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: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -367.666176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.666176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.069472 (E_RNA) where: Base-Base interactions energy: -243.699 where: short stacking energy: -118.810 Base-Backbone interact. energy: -0.619 local terms energy: -123.751207 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -317.314417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.314417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.273454 (E_RNA) where: Base-Base interactions energy: -202.603 where: short stacking energy: -90.762 Base-Backbone interact. energy: -0.117 local terms energy: -117.553345 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -322.791925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.791925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.909454 (E_RNA) where: Base-Base interactions energy: -206.791 where: short stacking energy: -92.461 Base-Backbone interact. energy: -0.089 local terms energy: -117.030065 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -23.071 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -313.365638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.365638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.103448 (E_RNA) where: Base-Base interactions energy: -210.201 where: short stacking energy: -101.406 Base-Backbone interact. energy: -0.254 local terms energy: -106.648718 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -22.917 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: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -431.464322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.464322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.287459 (E_RNA) where: Base-Base interactions energy: -290.287 where: short stacking energy: -118.233 Base-Backbone interact. energy: -1.190 local terms energy: -141.810540 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -417.341168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.341168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.334870 (E_RNA) where: Base-Base interactions energy: -290.560 where: short stacking energy: -120.250 Base-Backbone interact. energy: -1.967 local terms energy: -127.807874 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -410.740202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.740202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.068644 (E_RNA) where: Base-Base interactions energy: -287.186 where: short stacking energy: -113.019 Base-Backbone interact. energy: -0.365 local terms energy: -126.517336 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -30.604 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -420.514457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.514457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.346332 (E_RNA) where: Base-Base interactions energy: -283.605 where: short stacking energy: -113.290 Base-Backbone interact. energy: -0.067 local terms energy: -137.674001 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -36.604 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: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -401.430777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.430777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.464295 (E_RNA) where: Base-Base interactions energy: -268.123 where: short stacking energy: -114.617 Base-Backbone interact. energy: 0.913 local terms energy: -136.253802 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -379.689733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.689733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.110058 (E_RNA) where: Base-Base interactions energy: -252.374 where: short stacking energy: -113.146 Base-Backbone interact. energy: -0.664 local terms energy: -127.071873 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -36.351 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: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -350.781585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.781585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.194723 (E_RNA) where: Base-Base interactions energy: -227.842 where: short stacking energy: -105.783 Base-Backbone interact. energy: -1.557 local terms energy: -122.795580 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -27.905 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -333.889910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.889910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.212405 (E_RNA) where: Base-Base interactions energy: -215.692 where: short stacking energy: -91.603 Base-Backbone interact. energy: 0.380 local terms energy: -118.899788 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -27.909 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: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -304.281476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.281476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.589332 (E_RNA) where: Base-Base interactions energy: -200.706 where: short stacking energy: -91.523 Base-Backbone interact. energy: -0.271 local terms energy: -105.612243 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 2.308 (S_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: 69 Temperature: 1.350000 Total energy: -308.869347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.869347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.811953 (E_RNA) where: Base-Base interactions energy: -211.776 where: short stacking energy: -94.048 Base-Backbone interact. energy: 1.233 local terms energy: -103.268285 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -26.732 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -432.659672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.659672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.652059 (E_RNA) where: Base-Base interactions energy: -302.550 where: short stacking energy: -121.296 Base-Backbone interact. energy: -0.048 local terms energy: -131.054050 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -32.867 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -408.914807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.914807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.464686 (E_RNA) where: Base-Base interactions energy: -284.288 where: short stacking energy: -114.082 Base-Backbone interact. energy: -0.680 local terms energy: -127.496814 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -418.482512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.482512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.872492 (E_RNA) where: Base-Base interactions energy: -291.534 where: short stacking energy: -125.440 Base-Backbone interact. energy: -0.306 local terms energy: -127.032731 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -409.090945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.090945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.750809 (E_RNA) where: Base-Base interactions energy: -279.395 where: short stacking energy: -116.345 Base-Backbone interact. energy: -1.212 local terms energy: -132.143309 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -415.251626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.251626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.172534 (E_RNA) where: Base-Base interactions energy: -279.077 where: short stacking energy: -114.428 Base-Backbone interact. energy: -0.826 local terms energy: -138.269178 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -360.492699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.492699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.931162 (E_RNA) where: Base-Base interactions energy: -242.819 where: short stacking energy: -109.559 Base-Backbone interact. energy: 1.369 local terms energy: -119.480445 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -348.965269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.965269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.361154 (E_RNA) where: Base-Base interactions energy: -231.219 where: short stacking energy: -106.861 Base-Backbone interact. energy: 1.048 local terms energy: -119.189781 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -29.030 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: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -316.861256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.861256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.951441 (E_RNA) where: Base-Base interactions energy: -216.822 where: short stacking energy: -88.618 Base-Backbone interact. energy: 0.654 local terms energy: -101.783707 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -300.816537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.816537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.118574 (E_RNA) where: Base-Base interactions energy: -194.680 where: short stacking energy: -88.905 Base-Backbone interact. energy: -0.524 local terms energy: -106.913619 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -19.585 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -288.200481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.200481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.713353 (E_RNA) where: Base-Base interactions energy: -204.145 where: short stacking energy: -90.932 Base-Backbone interact. energy: -0.168 local terms energy: -88.400920 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -18.707 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -431.021397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.021397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.000516 (E_RNA) where: Base-Base interactions energy: -300.130 where: short stacking energy: -124.814 Base-Backbone interact. energy: -0.187 local terms energy: -131.684113 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -411.971242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.971242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.089679 (E_RNA) where: Base-Base interactions energy: -282.027 where: short stacking energy: -121.407 Base-Backbone interact. energy: -1.453 local terms energy: -129.609779 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -414.154869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.154869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.071758 (E_RNA) where: Base-Base interactions energy: -279.777 where: short stacking energy: -117.622 Base-Backbone interact. energy: -0.402 local terms energy: -137.892755 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -41.715 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -414.925176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.925176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.651504 (E_RNA) where: Base-Base interactions energy: -288.802 where: short stacking energy: -115.829 Base-Backbone interact. energy: -0.277 local terms energy: -129.573341 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -29.558 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -411.930990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.930990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.803332 (E_RNA) where: Base-Base interactions energy: -289.081 where: short stacking energy: -126.783 Base-Backbone interact. energy: -0.363 local terms energy: -125.359554 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -344.780699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.780699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.308450 (E_RNA) where: Base-Base interactions energy: -231.536 where: short stacking energy: -105.657 Base-Backbone interact. energy: -0.463 local terms energy: -113.309212 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -372.069572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.069572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.103374 (E_RNA) where: Base-Base interactions energy: -257.829 where: short stacking energy: -104.502 Base-Backbone interact. energy: -1.039 local terms energy: -115.235517 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -33.268 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -318.940949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.940949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.174955 (E_RNA) where: Base-Base interactions energy: -209.215 where: short stacking energy: -95.469 Base-Backbone interact. energy: 3.308 local terms energy: -113.268063 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -24.597 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: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -322.816481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.816481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.602768 (E_RNA) where: Base-Base interactions energy: -210.811 where: short stacking energy: -103.494 Base-Backbone interact. energy: -1.893 local terms energy: -111.898424 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -28.699 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: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -315.819972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.819972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.768273 (E_RNA) where: Base-Base interactions energy: -212.071 where: short stacking energy: -85.537 Base-Backbone interact. energy: -0.027 local terms energy: -104.670808 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -22.938 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -429.251021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.251021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.859820 (E_RNA) where: Base-Base interactions energy: -290.241 where: short stacking energy: -124.305 Base-Backbone interact. energy: -0.702 local terms energy: -141.916563 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -434.702796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.702796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.115910 (E_RNA) where: Base-Base interactions energy: -306.089 where: short stacking energy: -123.681 Base-Backbone interact. energy: -0.147 local terms energy: -129.880598 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -402.598120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.598120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.231508 (E_RNA) where: Base-Base interactions energy: -271.961 where: short stacking energy: -120.102 Base-Backbone interact. energy: -0.853 local terms energy: -132.417377 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -410.824925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.824925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.367647 (E_RNA) where: Base-Base interactions energy: -289.862 where: short stacking energy: -126.537 Base-Backbone interact. energy: -0.508 local terms energy: -123.997946 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 3.543 (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: 72 Temperature: 1.100000 Total energy: -403.879955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.879955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.597516 (E_RNA) where: Base-Base interactions energy: -272.230 where: short stacking energy: -117.130 Base-Backbone interact. energy: -0.081 local terms energy: -135.286715 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -354.194441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.194441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.787657 (E_RNA) where: Base-Base interactions energy: -245.764 where: short stacking energy: -110.299 Base-Backbone interact. energy: -1.551 local terms energy: -108.472402 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -374.788300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.788300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.099138 (E_RNA) where: Base-Base interactions energy: -249.057 where: short stacking energy: -107.455 Base-Backbone interact. energy: -0.310 local terms energy: -128.732423 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -311.167283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.167283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.396418 (E_RNA) where: Base-Base interactions energy: -200.987 where: short stacking energy: -87.430 Base-Backbone interact. energy: -0.747 local terms energy: -109.662353 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -17.813 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: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -291.560484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.560484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.051519 (E_RNA) where: Base-Base interactions energy: -182.450 where: short stacking energy: -83.615 Base-Backbone interact. energy: -0.789 local terms energy: -109.812761 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -24.221 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -291.688544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.688544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.888413 (E_RNA) where: Base-Base interactions energy: -200.608 where: short stacking energy: -93.308 Base-Backbone interact. energy: -0.350 local terms energy: -91.930661 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -19.492 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -433.342443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.342443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.950454 (E_RNA) where: Base-Base interactions energy: -290.893 where: short stacking energy: -121.714 Base-Backbone interact. energy: 1.165 local terms energy: -147.221649 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -424.037778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.037778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.404585 (E_RNA) where: Base-Base interactions energy: -291.307 where: short stacking energy: -116.485 Base-Backbone interact. energy: 0.153 local terms energy: -134.251334 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -415.337213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.337213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.686439 (E_RNA) where: Base-Base interactions energy: -273.493 where: short stacking energy: -120.605 Base-Backbone interact. energy: 0.077 local terms energy: -145.269854 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -32.761 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -403.489090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.489090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.027272 (E_RNA) where: Base-Base interactions energy: -269.991 where: short stacking energy: -106.654 Base-Backbone interact. energy: -0.526 local terms energy: -133.510336 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -31.600 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -398.027547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.027547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.976047 (E_RNA) where: Base-Base interactions energy: -265.594 where: short stacking energy: -107.978 Base-Backbone interact. energy: -0.165 local terms energy: -135.217167 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -32.503 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -385.603605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.603605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.134510 (E_RNA) where: Base-Base interactions energy: -265.248 where: short stacking energy: -108.834 Base-Backbone interact. energy: -0.717 local terms energy: -120.169334 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -29.421 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -339.505154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.505154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.023448 (E_RNA) where: Base-Base interactions energy: -233.525 where: short stacking energy: -108.200 Base-Backbone interact. energy: -0.549 local terms energy: -106.949126 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -31.754 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -319.466400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.466400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.794352 (E_RNA) where: Base-Base interactions energy: -206.691 where: short stacking energy: -84.970 Base-Backbone interact. energy: -0.147 local terms energy: -112.956875 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -19.324 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: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -307.248114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.248114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.197202 (E_RNA) where: Base-Base interactions energy: -204.436 where: short stacking energy: -94.939 Base-Backbone interact. energy: -0.389 local terms energy: -103.371979 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -28.415 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: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -316.807251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.807251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.061110 (E_RNA) where: Base-Base interactions energy: -199.981 where: short stacking energy: -100.322 Base-Backbone interact. energy: 0.405 local terms energy: -117.485762 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -29.286 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: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -441.295143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.295143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.380605 (E_RNA) where: Base-Base interactions energy: -302.818 where: short stacking energy: -123.238 Base-Backbone interact. energy: -0.532 local terms energy: -141.030575 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 3.085 (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: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -417.971459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.971459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.445212 (E_RNA) where: Base-Base interactions energy: -293.709 where: short stacking energy: -122.299 Base-Backbone interact. energy: -0.099 local terms energy: -124.636621 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -31.325 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -403.407286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.407286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.483256 (E_RNA) where: Base-Base interactions energy: -293.342 where: short stacking energy: -109.518 Base-Backbone interact. energy: -0.369 local terms energy: -110.772937 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: -28.910 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -411.338022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.338022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.121642 (E_RNA) where: Base-Base interactions energy: -283.557 where: short stacking energy: -116.441 Base-Backbone interact. energy: -0.396 local terms energy: -130.169395 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -405.858962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.858962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.717491 (E_RNA) where: Base-Base interactions energy: -271.856 where: short stacking energy: -106.521 Base-Backbone interact. energy: -1.286 local terms energy: -133.575243 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -27.206 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -393.978853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.978853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.655005 (E_RNA) where: Base-Base interactions energy: -275.032 where: short stacking energy: -107.376 Base-Backbone interact. energy: -0.171 local terms energy: -122.451855 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -28.256 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -332.319799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.319799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.570686 (E_RNA) where: Base-Base interactions energy: -219.176 where: short stacking energy: -98.939 Base-Backbone interact. energy: 3.712 local terms energy: -117.106936 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -333.161741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.161741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.446125 (E_RNA) where: Base-Base interactions energy: -217.407 where: short stacking energy: -94.639 Base-Backbone interact. energy: -0.552 local terms energy: -115.487169 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -32.000 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: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -311.710419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.710419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.203203 (E_RNA) where: Base-Base interactions energy: -201.995 where: short stacking energy: -104.545 Base-Backbone interact. energy: 1.497 local terms energy: -113.705750 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -23.455 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -314.454542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.454542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.162490 (E_RNA) where: Base-Base interactions energy: -218.915 where: short stacking energy: -79.316 Base-Backbone interact. energy: -0.536 local terms energy: -96.712379 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -17.185 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -431.111054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.111054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.198504 (E_RNA) where: Base-Base interactions energy: -293.622 where: short stacking energy: -121.906 Base-Backbone interact. energy: -0.973 local terms energy: -139.604015 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 3.087 (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: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -411.968687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.968687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.501978 (E_RNA) where: Base-Base interactions energy: -291.943 where: short stacking energy: -115.125 Base-Backbone interact. energy: -0.152 local terms energy: -121.406635 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -408.557050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.557050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.896883 (E_RNA) where: Base-Base interactions energy: -277.166 where: short stacking energy: -106.569 Base-Backbone interact. energy: -2.056 local terms energy: -132.675060 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -396.778934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.778934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.755298 (E_RNA) where: Base-Base interactions energy: -268.678 where: short stacking energy: -112.288 Base-Backbone interact. energy: -0.176 local terms energy: -128.901018 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -30.534 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: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -384.805149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.805149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.305319 (E_RNA) where: Base-Base interactions energy: -261.313 where: short stacking energy: -110.290 Base-Backbone interact. energy: 0.775 local terms energy: -125.767044 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -25.421 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -390.637243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.637243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.423927 (E_RNA) where: Base-Base interactions energy: -250.917 where: short stacking energy: -113.699 Base-Backbone interact. energy: -0.036 local terms energy: -143.470666 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -333.561338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.561338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.138453 (E_RNA) where: Base-Base interactions energy: -218.034 where: short stacking energy: -103.936 Base-Backbone interact. energy: -0.187 local terms energy: -115.916905 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -24.385 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -329.973970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.973970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.936367 (E_RNA) where: Base-Base interactions energy: -209.824 where: short stacking energy: -86.610 Base-Backbone interact. energy: -1.210 local terms energy: -120.901481 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -303.204684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.204684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.349241 (E_RNA) where: Base-Base interactions energy: -187.872 where: short stacking energy: -81.350 Base-Backbone interact. energy: -0.813 local terms energy: -116.664482 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. 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: -307.848434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.848434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.784104 (E_RNA) where: Base-Base interactions energy: -199.907 where: short stacking energy: -86.613 Base-Backbone interact. energy: -0.420 local terms energy: -108.457967 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -424.442591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.442591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.697932 (E_RNA) where: Base-Base interactions energy: -298.527 where: short stacking energy: -117.431 Base-Backbone interact. energy: -1.184 local terms energy: -124.987100 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -410.306534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.306534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.841150 (E_RNA) where: Base-Base interactions energy: -275.622 where: short stacking energy: -117.488 Base-Backbone interact. energy: -1.038 local terms energy: -137.180953 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -413.143958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.143958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.083214 (E_RNA) where: Base-Base interactions energy: -285.437 where: short stacking energy: -116.427 Base-Backbone interact. energy: -0.163 local terms energy: -130.483721 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -31.534 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -401.685121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.685121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.543283 (E_RNA) where: Base-Base interactions energy: -282.151 where: short stacking energy: -117.814 Base-Backbone interact. energy: -0.308 local terms energy: -120.084530 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -32.160 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -394.223925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.223925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.182133 (E_RNA) where: Base-Base interactions energy: -282.983 where: short stacking energy: -116.018 Base-Backbone interact. energy: -1.341 local terms energy: -113.859006 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -26.991 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -387.400697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.400697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.646825 (E_RNA) where: Base-Base interactions energy: -263.525 where: short stacking energy: -105.651 Base-Backbone interact. energy: -0.468 local terms energy: -126.653074 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -372.413385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.413385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.465708 (E_RNA) where: Base-Base interactions energy: -260.870 where: short stacking energy: -109.779 Base-Backbone interact. energy: -0.254 local terms energy: -113.341802 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -331.744482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.744482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.204433 (E_RNA) where: Base-Base interactions energy: -220.641 where: short stacking energy: -104.964 Base-Backbone interact. energy: -0.673 local terms energy: -110.890356 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -313.192396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.192396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.492649 (E_RNA) where: Base-Base interactions energy: -203.573 where: short stacking energy: -90.290 Base-Backbone interact. energy: -0.036 local terms energy: -109.883117 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -23.168 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: 76 Temperature: 1.350000 Total energy: -299.195080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.195080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.299651 (E_RNA) where: Base-Base interactions energy: -197.333 where: short stacking energy: -84.280 Base-Backbone interact. energy: -1.339 local terms energy: -102.627360 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -16.815 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -424.363131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.363131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.178678 (E_RNA) where: Base-Base interactions energy: -287.868 where: short stacking energy: -127.429 Base-Backbone interact. energy: -0.616 local terms energy: -139.694640 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -417.508165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.508165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.943141 (E_RNA) where: Base-Base interactions energy: -281.250 where: short stacking energy: -126.248 Base-Backbone interact. energy: -0.802 local terms energy: -138.891327 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -409.973218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.973218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.580456 (E_RNA) where: Base-Base interactions energy: -289.264 where: short stacking energy: -128.792 Base-Backbone interact. energy: -0.441 local terms energy: -123.875498 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -405.974784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.974784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.914730 (E_RNA) where: Base-Base interactions energy: -277.956 where: short stacking energy: -122.521 Base-Backbone interact. energy: -1.286 local terms energy: -129.672697 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 2.940 (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: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -386.301497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.301497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.783640 (E_RNA) where: Base-Base interactions energy: -265.888 where: short stacking energy: -107.491 Base-Backbone interact. energy: -0.280 local terms energy: -121.615071 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -401.150662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.150662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.195410 (E_RNA) where: Base-Base interactions energy: -263.810 where: short stacking energy: -107.977 Base-Backbone interact. energy: -0.274 local terms energy: -141.111792 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -368.889283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.889283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.287612 (E_RNA) where: Base-Base interactions energy: -257.758 where: short stacking energy: -108.920 Base-Backbone interact. energy: -1.451 local terms energy: -114.078815 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -324.368133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.368133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.623198 (E_RNA) where: Base-Base interactions energy: -221.602 where: short stacking energy: -84.353 Base-Backbone interact. energy: -0.179 local terms energy: -103.842747 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -24.378 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -306.258376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.258376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.074961 (E_RNA) where: Base-Base interactions energy: -211.595 where: short stacking energy: -87.942 Base-Backbone interact. energy: -0.878 local terms energy: -94.602485 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -21.420 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -291.907624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.907624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.391978 (E_RNA) where: Base-Base interactions energy: -187.900 where: short stacking energy: -77.151 Base-Backbone interact. energy: -0.638 local terms energy: -105.853490 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -16.881 Dist. restrs. and SS energy: 2.484 (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: 78 Temperature: 0.900000 Total energy: -424.507420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.507420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.240467 (E_RNA) where: Base-Base interactions energy: -288.788 where: short stacking energy: -126.848 Base-Backbone interact. energy: 0.476 local terms energy: -136.928594 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -32.781 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -428.083398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.083398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.436682 (E_RNA) where: Base-Base interactions energy: -287.252 where: short stacking energy: -127.902 Base-Backbone interact. energy: -0.358 local terms energy: -142.826243 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -425.859675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.859675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.204653 (E_RNA) where: Base-Base interactions energy: -286.747 where: short stacking energy: -118.096 Base-Backbone interact. energy: -0.157 local terms energy: -141.301565 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -32.354 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -404.397406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.397406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.280740 (E_RNA) where: Base-Base interactions energy: -278.990 where: short stacking energy: -120.263 Base-Backbone interact. energy: -0.138 local terms energy: -130.152266 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -410.378558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.378558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.848157 (E_RNA) where: Base-Base interactions energy: -290.163 where: short stacking energy: -117.660 Base-Backbone interact. energy: -2.025 local terms energy: -121.659648 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -31.754 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -385.585734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.585734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.899374 (E_RNA) where: Base-Base interactions energy: -255.631 where: short stacking energy: -116.937 Base-Backbone interact. energy: -0.476 local terms energy: -133.792417 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -30.961 Dist. restrs. and SS energy: 4.314 (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: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -378.989311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.989311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.424833 (E_RNA) where: Base-Base interactions energy: -259.970 where: short stacking energy: -107.450 Base-Backbone interact. energy: -1.112 local terms energy: -121.342603 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -28.728 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -330.902206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.902206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.828552 (E_RNA) where: Base-Base interactions energy: -219.869 where: short stacking energy: -97.419 Base-Backbone interact. energy: -0.611 local terms energy: -111.348315 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -29.233 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -314.221738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.221738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.050717 (E_RNA) where: Base-Base interactions energy: -194.742 where: short stacking energy: -83.473 Base-Backbone interact. energy: -1.488 local terms energy: -118.820398 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -289.437317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.437317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.217598 (E_RNA) where: Base-Base interactions energy: -184.243 where: short stacking energy: -79.919 Base-Backbone interact. energy: -0.478 local terms energy: -109.497404 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 4.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -428.885938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.885938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.114302 (E_RNA) where: Base-Base interactions energy: -293.357 where: short stacking energy: -113.067 Base-Backbone interact. energy: -0.494 local terms energy: -135.263339 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -31.134 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -423.275956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.275956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.504189 (E_RNA) where: Base-Base interactions energy: -293.663 where: short stacking energy: -123.001 Base-Backbone interact. energy: -0.532 local terms energy: -132.310016 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -415.718364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.718364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.261445 (E_RNA) where: Base-Base interactions energy: -286.831 where: short stacking energy: -125.585 Base-Backbone interact. energy: -0.413 local terms energy: -132.017022 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -407.531682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.531682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.972969 (E_RNA) where: Base-Base interactions energy: -276.654 where: short stacking energy: -118.093 Base-Backbone interact. energy: -1.188 local terms energy: -133.130478 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -398.903787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.903787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.205437 (E_RNA) where: Base-Base interactions energy: -281.699 where: short stacking energy: -117.513 Base-Backbone interact. energy: -0.695 local terms energy: -120.811750 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -29.938 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -387.171816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.171816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.817124 (E_RNA) where: Base-Base interactions energy: -271.602 where: short stacking energy: -118.930 Base-Backbone interact. energy: -0.237 local terms energy: -118.978267 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -27.562 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -378.388090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.388090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.309351 (E_RNA) where: Base-Base interactions energy: -262.859 where: short stacking energy: -100.127 Base-Backbone interact. energy: -0.694 local terms energy: -115.755780 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -28.556 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -314.901867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.901867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.118671 (E_RNA) where: Base-Base interactions energy: -199.209 where: short stacking energy: -89.777 Base-Backbone interact. energy: -0.089 local terms energy: -117.820212 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -288.081608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.081608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.560622 (E_RNA) where: Base-Base interactions energy: -206.733 where: short stacking energy: -81.671 Base-Backbone interact. energy: -1.082 local terms energy: -83.746118 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -14.630 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -302.813813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.813813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.907669 (E_RNA) where: Base-Base interactions energy: -200.966 where: short stacking energy: -82.758 Base-Backbone interact. energy: -0.162 local terms energy: -102.779205 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -23.706 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -424.773885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.773885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.211191 (E_RNA) where: Base-Base interactions energy: -280.534 where: short stacking energy: -117.511 Base-Backbone interact. energy: -0.143 local terms energy: -144.534659 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -433.194106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.194106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.718279 (E_RNA) where: Base-Base interactions energy: -298.883 where: short stacking energy: -130.140 Base-Backbone interact. energy: -0.433 local terms energy: -137.402145 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -412.544441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.544441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.880541 (E_RNA) where: Base-Base interactions energy: -289.636 where: short stacking energy: -121.713 Base-Backbone interact. energy: -0.099 local terms energy: -126.145950 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -394.569143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.569143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.456801 (E_RNA) where: Base-Base interactions energy: -270.445 where: short stacking energy: -125.206 Base-Backbone interact. energy: -0.350 local terms energy: -127.662022 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -397.281756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.281756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.678816 (E_RNA) where: Base-Base interactions energy: -273.600 where: short stacking energy: -111.486 Base-Backbone interact. energy: -0.365 local terms energy: -126.714080 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 3.397 (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: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -379.825466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.825466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.604258 (E_RNA) where: Base-Base interactions energy: -265.861 where: short stacking energy: -115.798 Base-Backbone interact. energy: -0.545 local terms energy: -117.198745 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -30.465 Dist. restrs. and SS energy: 3.779 (S_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: 80 Temperature: 1.200000 Total energy: -379.589102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.589102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.062765 (E_RNA) where: Base-Base interactions energy: -272.532 where: short stacking energy: -97.136 Base-Backbone interact. energy: -1.657 local terms energy: -106.873623 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -330.882816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.882816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.249502 (E_RNA) where: Base-Base interactions energy: -217.872 where: short stacking energy: -107.111 Base-Backbone interact. energy: -0.408 local terms energy: -114.969285 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: 2.367 (S_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: 80 Temperature: 1.300000 Total energy: -322.832337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.832337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.096143 (E_RNA) where: Base-Base interactions energy: -211.281 where: short stacking energy: -97.621 Base-Backbone interact. energy: -0.325 local terms energy: -111.489923 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -29.068 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: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -291.673085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.673085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.294553 (E_RNA) where: Base-Base interactions energy: -191.403 where: short stacking energy: -89.167 Base-Backbone interact. energy: -0.711 local terms energy: -104.180844 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -14.214 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -21.969 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -422.408768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.408768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.995697 (E_RNA) where: Base-Base interactions energy: -286.264 where: short stacking energy: -115.382 Base-Backbone interact. energy: -0.393 local terms energy: -136.338875 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -434.495959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.495959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.294193 (E_RNA) where: Base-Base interactions energy: -294.333 where: short stacking energy: -126.525 Base-Backbone interact. energy: -1.602 local terms energy: -142.359111 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -408.603419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.603419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.103335 (E_RNA) where: Base-Base interactions energy: -285.872 where: short stacking energy: -118.722 Base-Backbone interact. energy: 1.794 local terms energy: -128.025148 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -33.958 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -401.842130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.842130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.083622 (E_RNA) where: Base-Base interactions energy: -275.057 where: short stacking energy: -114.195 Base-Backbone interact. energy: -0.292 local terms energy: -129.734914 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -28.107 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -406.146664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.146664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.090161 (E_RNA) where: Base-Base interactions energy: -284.672 where: short stacking energy: -124.739 Base-Backbone interact. energy: -0.211 local terms energy: -125.207082 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -382.202713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.202713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.586684 (E_RNA) where: Base-Base interactions energy: -257.026 where: short stacking energy: -122.278 Base-Backbone interact. energy: -0.612 local terms energy: -128.948378 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 4.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -383.489144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.489144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.250518 (E_RNA) where: Base-Base interactions energy: -271.085 where: short stacking energy: -111.833 Base-Backbone interact. energy: 0.619 local terms energy: -113.783883 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -25.807 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -337.442303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.442303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.709227 (E_RNA) where: Base-Base interactions energy: -225.059 where: short stacking energy: -103.851 Base-Backbone interact. energy: -1.744 local terms energy: -110.906319 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -23.339 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: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -310.074413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.074413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.217369 (E_RNA) where: Base-Base interactions energy: -212.820 where: short stacking energy: -85.053 Base-Backbone interact. energy: -0.144 local terms energy: -98.252634 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -276.497754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.497754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.571639 (E_RNA) where: Base-Base interactions energy: -177.271 where: short stacking energy: -89.186 Base-Backbone interact. energy: 0.140 local terms energy: -103.440323 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -25.951 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -439.206556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.206556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.915028 (E_RNA) where: Base-Base interactions energy: -297.163 where: short stacking energy: -124.456 Base-Backbone interact. energy: -0.957 local terms energy: -143.795638 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -428.683325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.683325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.703167 (E_RNA) where: Base-Base interactions energy: -287.350 where: short stacking energy: -129.636 Base-Backbone interact. energy: -1.027 local terms energy: -141.325879 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -411.896864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.896864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.467479 (E_RNA) where: Base-Base interactions energy: -281.493 where: short stacking energy: -121.147 Base-Backbone interact. energy: -0.577 local terms energy: -132.397356 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -402.590382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.590382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.488696 (E_RNA) where: Base-Base interactions energy: -279.617 where: short stacking energy: -112.760 Base-Backbone interact. energy: -1.188 local terms energy: -125.683530 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -409.854071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.854071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.159885 (E_RNA) where: Base-Base interactions energy: -281.027 where: short stacking energy: -115.618 Base-Backbone interact. energy: 0.710 local terms energy: -131.843014 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 2.306 (S_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: 82 Temperature: 1.150000 Total energy: -394.924995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.924995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.934886 (E_RNA) where: Base-Base interactions energy: -265.661 where: short stacking energy: -118.647 Base-Backbone interact. energy: -0.635 local terms energy: -131.638512 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -371.709181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.709181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.106871 (E_RNA) where: Base-Base interactions energy: -258.545 where: short stacking energy: -105.991 Base-Backbone interact. energy: -2.448 local terms energy: -112.114360 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -29.817 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -328.813091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.813091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.967025 (E_RNA) where: Base-Base interactions energy: -219.676 where: short stacking energy: -104.035 Base-Backbone interact. energy: 0.138 local terms energy: -109.429048 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -27.591 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: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -314.175616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.175616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.624868 (E_RNA) where: Base-Base interactions energy: -214.373 where: short stacking energy: -94.165 Base-Backbone interact. energy: -0.231 local terms energy: -105.020767 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -24.140 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -300.331934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.331934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.908483 (E_RNA) where: Base-Base interactions energy: -210.058 where: short stacking energy: -94.210 Base-Backbone interact. energy: -0.085 local terms energy: -95.765889 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -15.661 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -435.795558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.795558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.485347 (E_RNA) where: Base-Base interactions energy: -296.384 where: short stacking energy: -134.229 Base-Backbone interact. energy: 0.109 local terms energy: -142.210004 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -419.235155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.235155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.505328 (E_RNA) where: Base-Base interactions energy: -276.635 where: short stacking energy: -121.339 Base-Backbone interact. energy: -0.005 local terms energy: -145.865418 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -33.836 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: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -410.080413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.080413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.439576 (E_RNA) where: Base-Base interactions energy: -280.583 where: short stacking energy: -114.190 Base-Backbone interact. energy: -0.433 local terms energy: -130.423824 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -403.456924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.456924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.440025 (E_RNA) where: Base-Base interactions energy: -266.412 where: short stacking energy: -109.489 Base-Backbone interact. energy: -0.203 local terms energy: -139.824731 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -387.436435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.436435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.731348 (E_RNA) where: Base-Base interactions energy: -258.734 where: short stacking energy: -109.784 Base-Backbone interact. energy: -0.384 local terms energy: -131.613007 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -383.270141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.270141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.301085 (E_RNA) where: Base-Base interactions energy: -266.329 where: short stacking energy: -105.703 Base-Backbone interact. energy: -0.096 local terms energy: -117.876681 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -22.619 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -383.953721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.953721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.673525 (E_RNA) where: Base-Base interactions energy: -264.779 where: short stacking energy: -107.026 Base-Backbone interact. energy: -0.260 local terms energy: -121.634565 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -335.939931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.939931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.872576 (E_RNA) where: Base-Base interactions energy: -226.547 where: short stacking energy: -108.198 Base-Backbone interact. energy: 0.297 local terms energy: -112.622750 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 2.933 (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: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -311.720542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.720542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.981233 (E_RNA) where: Base-Base interactions energy: -211.116 where: short stacking energy: -91.456 Base-Backbone interact. energy: 2.121 local terms energy: -103.986789 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -19.357 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: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -290.436957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.436957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.618453 (E_RNA) where: Base-Base interactions energy: -193.245 where: short stacking energy: -73.325 Base-Backbone interact. energy: -0.396 local terms energy: -98.977423 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -13.505 Dist. restrs. and SS energy: 2.181 (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: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -438.159122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.159122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.615115 (E_RNA) where: Base-Base interactions energy: -306.295 where: short stacking energy: -138.041 Base-Backbone interact. energy: -0.268 local terms energy: -135.052284 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -419.233486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.233486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.920182 (E_RNA) where: Base-Base interactions energy: -287.398 where: short stacking energy: -128.824 Base-Backbone interact. energy: -0.662 local terms energy: -134.859741 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -406.061742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.061742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.229301 (E_RNA) where: Base-Base interactions energy: -275.114 where: short stacking energy: -119.383 Base-Backbone interact. energy: 2.282 local terms energy: -136.397001 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -400.621337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.621337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.275209 (E_RNA) where: Base-Base interactions energy: -268.625 where: short stacking energy: -115.246 Base-Backbone interact. energy: -0.765 local terms energy: -133.885309 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -33.186 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -397.098164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.098164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.132119 (E_RNA) where: Base-Base interactions energy: -269.025 where: short stacking energy: -126.070 Base-Backbone interact. energy: -0.238 local terms energy: -131.869791 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -33.521 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -390.497799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.497799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.388711 (E_RNA) where: Base-Base interactions energy: -273.118 where: short stacking energy: -117.546 Base-Backbone interact. energy: -0.436 local terms energy: -120.834690 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -378.791615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.791615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.970390 (E_RNA) where: Base-Base interactions energy: -255.836 where: short stacking energy: -109.710 Base-Backbone interact. energy: 2.363 local terms energy: -128.497764 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -31.352 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -352.651025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.651025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.437499 (E_RNA) where: Base-Base interactions energy: -242.164 where: short stacking energy: -111.682 Base-Backbone interact. energy: -0.112 local terms energy: -111.162086 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -28.579 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -320.386456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.386456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.508746 (E_RNA) where: Base-Base interactions energy: -208.929 where: short stacking energy: -86.881 Base-Backbone interact. energy: -0.610 local terms energy: -110.969795 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -27.029 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: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -299.169794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.169794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.686797 (E_RNA) where: Base-Base interactions energy: -199.853 where: short stacking energy: -79.121 Base-Backbone interact. energy: -1.756 local terms energy: -99.077765 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -20.528 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -449.692663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.692663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.611573 (E_RNA) where: Base-Base interactions energy: -303.000 where: short stacking energy: -124.224 Base-Backbone interact. energy: -0.907 local terms energy: -148.704558 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -418.696293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.696293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.142455 (E_RNA) where: Base-Base interactions energy: -274.547 where: short stacking energy: -119.938 Base-Backbone interact. energy: -1.377 local terms energy: -145.218354 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -34.208 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -414.516596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.516596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.543051 (E_RNA) where: Base-Base interactions energy: -293.755 where: short stacking energy: -123.002 Base-Backbone interact. energy: -0.814 local terms energy: -121.973915 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -35.868 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: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -411.820391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.820391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.010665 (E_RNA) where: Base-Base interactions energy: -281.020 where: short stacking energy: -124.770 Base-Backbone interact. energy: -0.341 local terms energy: -133.650638 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -391.382964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.382964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.747818 (E_RNA) where: Base-Base interactions energy: -272.087 where: short stacking energy: -112.732 Base-Backbone interact. energy: -0.001 local terms energy: -122.660296 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -379.542298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.542298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.665754 (E_RNA) where: Base-Base interactions energy: -258.174 where: short stacking energy: -116.157 Base-Backbone interact. energy: -0.073 local terms energy: -124.419241 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -28.104 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -377.565708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.565708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.068779 (E_RNA) where: Base-Base interactions energy: -271.421 where: short stacking energy: -114.314 Base-Backbone interact. energy: -0.311 local terms energy: -108.337080 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -324.890824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.890824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.355767 (E_RNA) where: Base-Base interactions energy: -221.270 where: short stacking energy: -97.687 Base-Backbone interact. energy: -1.963 local terms energy: -102.122621 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -18.462 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: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -331.481674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.481674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.271261 (E_RNA) where: Base-Base interactions energy: -213.259 where: short stacking energy: -104.194 Base-Backbone interact. energy: -1.323 local terms energy: -117.689216 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -31.022 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: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -300.804709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.804709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.734716 (E_RNA) where: Base-Base interactions energy: -192.658 where: short stacking energy: -84.154 Base-Backbone interact. energy: 1.057 local terms energy: -110.133557 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -431.108440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.108440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.566396 (E_RNA) where: Base-Base interactions energy: -292.704 where: short stacking energy: -128.498 Base-Backbone interact. energy: -1.037 local terms energy: -140.825659 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -447.168242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.168242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.433275 (E_RNA) where: Base-Base interactions energy: -305.358 where: short stacking energy: -133.835 Base-Backbone interact. energy: -2.573 local terms energy: -142.502762 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 3.265 (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: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -415.545344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.545344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.589477 (E_RNA) where: Base-Base interactions energy: -278.519 where: short stacking energy: -113.049 Base-Backbone interact. energy: -1.017 local terms energy: -139.054192 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -31.012 Dist. restrs. and SS energy: 3.044 (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: 86 Temperature: 1.050000 Total energy: -405.955359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.955359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.574181 (E_RNA) where: Base-Base interactions energy: -284.038 where: short stacking energy: -118.944 Base-Backbone interact. energy: -0.285 local terms energy: -125.251606 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -382.537827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.537827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.127068 (E_RNA) where: Base-Base interactions energy: -259.827 where: short stacking energy: -112.769 Base-Backbone interact. energy: -1.099 local terms energy: -125.201270 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -27.341 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -385.723007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.723007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.725967 (E_RNA) where: Base-Base interactions energy: -269.443 where: short stacking energy: -114.600 Base-Backbone interact. energy: 0.222 local terms energy: -119.504538 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -376.378352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.378352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.895160 (E_RNA) where: Base-Base interactions energy: -262.965 where: short stacking energy: -112.950 Base-Backbone interact. energy: 0.248 local terms energy: -117.178376 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -310.860734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.860734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.046384 (E_RNA) where: Base-Base interactions energy: -211.852 where: short stacking energy: -92.834 Base-Backbone interact. energy: -0.975 local terms energy: -99.219392 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -20.428 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -310.159406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.159406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.760581 (E_RNA) where: Base-Base interactions energy: -204.128 where: short stacking energy: -92.359 Base-Backbone interact. energy: 2.750 local terms energy: -109.383044 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -21.995 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: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -289.943042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.943042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.502633 (E_RNA) where: Base-Base interactions energy: -194.744 where: short stacking energy: -84.184 Base-Backbone interact. energy: -0.304 local terms energy: -95.454873 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -16.076 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: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -427.796264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.796264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.239641 (E_RNA) where: Base-Base interactions energy: -295.803 where: short stacking energy: -131.758 Base-Backbone interact. energy: -1.177 local terms energy: -133.260220 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -418.000150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.000150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.446160 (E_RNA) where: Base-Base interactions energy: -286.795 where: short stacking energy: -125.417 Base-Backbone interact. energy: -0.426 local terms energy: -134.224909 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -419.985511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.985511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.016233 (E_RNA) where: Base-Base interactions energy: -293.620 where: short stacking energy: -117.526 Base-Backbone interact. energy: -0.711 local terms energy: -128.685286 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -402.383265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.383265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.520907 (E_RNA) where: Base-Base interactions energy: -283.830 where: short stacking energy: -120.399 Base-Backbone interact. energy: -1.345 local terms energy: -120.345693 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -31.639 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -396.000796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.000796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.620781 (E_RNA) where: Base-Base interactions energy: -273.057 where: short stacking energy: -116.802 Base-Backbone interact. energy: -0.300 local terms energy: -127.263413 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -34.729 Dist. restrs. and SS energy: 4.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -392.389122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.389122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.752845 (E_RNA) where: Base-Base interactions energy: -256.089 where: short stacking energy: -108.055 Base-Backbone interact. energy: -0.729 local terms energy: -135.935493 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -28.667 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -381.207946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.207946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.180334 (E_RNA) where: Base-Base interactions energy: -262.192 where: short stacking energy: -93.277 Base-Backbone interact. energy: -0.831 local terms energy: -119.157406 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -28.370 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -321.777433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.777433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.298893 (E_RNA) where: Base-Base interactions energy: -215.287 where: short stacking energy: -111.503 Base-Backbone interact. energy: 0.185 local terms energy: -108.197072 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -29.553 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -309.388568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.388568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.822306 (E_RNA) where: Base-Base interactions energy: -192.825 where: short stacking energy: -96.529 Base-Backbone interact. energy: -0.519 local terms energy: -118.478344 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -290.948022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.948022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.762474 (E_RNA) where: Base-Base interactions energy: -188.505 where: short stacking energy: -73.064 Base-Backbone interact. energy: -0.319 local terms energy: -105.938471 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -22.098 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -426.746679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.746679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.379572 (E_RNA) where: Base-Base interactions energy: -290.023 where: short stacking energy: -128.620 Base-Backbone interact. energy: -0.065 local terms energy: -140.292088 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -419.788482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.788482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.140833 (E_RNA) where: Base-Base interactions energy: -280.024 where: short stacking energy: -117.887 Base-Backbone interact. energy: -0.342 local terms energy: -142.774853 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -430.561267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.561267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.318647 (E_RNA) where: Base-Base interactions energy: -293.643 where: short stacking energy: -115.854 Base-Backbone interact. energy: -1.023 local terms energy: -139.653191 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -405.431143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.431143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.374917 (E_RNA) where: Base-Base interactions energy: -272.421 where: short stacking energy: -123.648 Base-Backbone interact. energy: -2.126 local terms energy: -133.827614 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -385.224924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.224924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.023744 (E_RNA) where: Base-Base interactions energy: -260.249 where: short stacking energy: -107.712 Base-Backbone interact. energy: -0.458 local terms energy: -125.316730 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -393.792879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.792879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.536440 (E_RNA) where: Base-Base interactions energy: -266.991 where: short stacking energy: -119.244 Base-Backbone interact. energy: -0.438 local terms energy: -129.107070 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -361.842969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.842969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.259118 (E_RNA) where: Base-Base interactions energy: -257.077 where: short stacking energy: -122.006 Base-Backbone interact. energy: -0.024 local terms energy: -110.158522 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -29.945 Dist. restrs. and SS energy: 5.416 (S_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: 88 Temperature: 1.250000 Total energy: -322.840682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.840682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.372312 (E_RNA) where: Base-Base interactions energy: -213.215 where: short stacking energy: -92.979 Base-Backbone interact. energy: 0.187 local terms energy: -110.344270 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -24.307 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: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -307.042969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.042969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.176662 (E_RNA) where: Base-Base interactions energy: -194.054 where: short stacking energy: -90.813 Base-Backbone interact. energy: -0.179 local terms energy: -115.943479 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -23.437 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -314.292916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.292916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.735417 (E_RNA) where: Base-Base interactions energy: -206.106 where: short stacking energy: -90.279 Base-Backbone interact. energy: -1.814 local terms energy: -107.815994 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -425.393457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.393457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.905950 (E_RNA) where: Base-Base interactions energy: -292.796 where: short stacking energy: -115.501 Base-Backbone interact. energy: -0.967 local terms energy: -135.143551 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -425.632987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.632987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.016308 (E_RNA) where: Base-Base interactions energy: -302.743 where: short stacking energy: -125.800 Base-Backbone interact. energy: -0.075 local terms energy: -126.198431 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -420.306920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.306920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.241346 (E_RNA) where: Base-Base interactions energy: -278.781 where: short stacking energy: -123.153 Base-Backbone interact. energy: -0.241 local terms energy: -145.218630 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -399.484851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.484851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.482211 (E_RNA) where: Base-Base interactions energy: -280.859 where: short stacking energy: -121.520 Base-Backbone interact. energy: 0.104 local terms energy: -119.727644 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -32.530 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -386.637340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.637340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.224095 (E_RNA) where: Base-Base interactions energy: -267.062 where: short stacking energy: -103.507 Base-Backbone interact. energy: -0.251 local terms energy: -119.910597 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -26.662 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -383.586353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.586353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.502254 (E_RNA) where: Base-Base interactions energy: -267.748 where: short stacking energy: -111.616 Base-Backbone interact. energy: -0.478 local terms energy: -117.276005 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -364.229996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.229996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.125809 (E_RNA) where: Base-Base interactions energy: -242.396 where: short stacking energy: -111.938 Base-Backbone interact. energy: -0.289 local terms energy: -124.440861 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -326.032079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.032079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.285621 (E_RNA) where: Base-Base interactions energy: -214.581 where: short stacking energy: -87.104 Base-Backbone interact. energy: -0.121 local terms energy: -112.583598 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -24.917 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -316.849394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.849394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.382835 (E_RNA) where: Base-Base interactions energy: -208.660 where: short stacking energy: -96.383 Base-Backbone interact. energy: -0.024 local terms energy: -108.698281 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -24.995 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: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -315.350793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.350793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.557612 (E_RNA) where: Base-Base interactions energy: -213.516 where: short stacking energy: -88.749 Base-Backbone interact. energy: -0.557 local terms energy: -101.483966 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -18.626 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: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -434.546904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.546904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.777096 (E_RNA) where: Base-Base interactions energy: -308.872 where: short stacking energy: -126.290 Base-Backbone interact. energy: 0.134 local terms energy: -129.039163 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -418.690014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.690014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.722104 (E_RNA) where: Base-Base interactions energy: -285.443 where: short stacking energy: -124.662 Base-Backbone interact. energy: -1.677 local terms energy: -135.602781 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -409.101844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.101844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.942179 (E_RNA) where: Base-Base interactions energy: -283.619 where: short stacking energy: -120.351 Base-Backbone interact. energy: -0.003 local terms energy: -129.319862 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -35.819 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: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -409.917634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.917634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.618518 (E_RNA) where: Base-Base interactions energy: -277.790 where: short stacking energy: -122.977 Base-Backbone interact. energy: -0.018 local terms energy: -133.811429 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -37.282 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: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -389.282283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.282283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.052014 (E_RNA) where: Base-Base interactions energy: -257.972 where: short stacking energy: -111.510 Base-Backbone interact. energy: -0.732 local terms energy: -133.348037 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -33.649 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -378.531451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.531451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.022637 (E_RNA) where: Base-Base interactions energy: -260.324 where: short stacking energy: -105.603 Base-Backbone interact. energy: -0.338 local terms energy: -121.361361 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -31.040 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -374.518873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.518873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.754494 (E_RNA) where: Base-Base interactions energy: -254.884 where: short stacking energy: -98.949 Base-Backbone interact. energy: 0.056 local terms energy: -120.926427 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -342.955066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.955066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.501825 (E_RNA) where: Base-Base interactions energy: -228.958 where: short stacking energy: -97.895 Base-Backbone interact. energy: -0.588 local terms energy: -113.955159 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -31.408 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: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -313.526404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.526404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.121263 (E_RNA) where: Base-Base interactions energy: -204.418 where: short stacking energy: -85.928 Base-Backbone interact. energy: -0.138 local terms energy: -109.564704 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -23.794 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: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -305.540810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.540810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.532258 (E_RNA) where: Base-Base interactions energy: -201.206 where: short stacking energy: -85.724 Base-Backbone interact. energy: -0.310 local terms energy: -105.017102 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -437.183352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.183352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.367995 (E_RNA) where: Base-Base interactions energy: -302.809 where: short stacking energy: -128.454 Base-Backbone interact. energy: -0.468 local terms energy: -137.090770 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -417.459371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.459371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.582696 (E_RNA) where: Base-Base interactions energy: -291.564 where: short stacking energy: -119.433 Base-Backbone interact. energy: -1.205 local terms energy: -128.813032 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -34.679 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: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -400.437147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.437147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.655181 (E_RNA) where: Base-Base interactions energy: -278.754 where: short stacking energy: -116.634 Base-Backbone interact. energy: -0.136 local terms energy: -125.765259 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -406.903973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.903973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.418918 (E_RNA) where: Base-Base interactions energy: -270.504 where: short stacking energy: -101.289 Base-Backbone interact. energy: -2.556 local terms energy: -134.359261 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -25.704 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -392.640791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.640791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.938122 (E_RNA) where: Base-Base interactions energy: -266.780 where: short stacking energy: -114.318 Base-Backbone interact. energy: -0.384 local terms energy: -127.774457 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -33.030 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -373.970717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.970717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.996162 (E_RNA) where: Base-Base interactions energy: -245.480 where: short stacking energy: -108.507 Base-Backbone interact. energy: 1.686 local terms energy: -135.201700 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -379.476282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.476282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.999420 (E_RNA) where: Base-Base interactions energy: -256.964 where: short stacking energy: -103.802 Base-Backbone interact. energy: -0.163 local terms energy: -123.872544 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -28.326 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -337.685730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.685730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.891600 (E_RNA) where: Base-Base interactions energy: -214.860 where: short stacking energy: -90.299 Base-Backbone interact. energy: 0.911 local terms energy: -125.942654 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 2.206 (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: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -331.662265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.662265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.678746 (E_RNA) where: Base-Base interactions energy: -233.749 where: short stacking energy: -93.970 Base-Backbone interact. energy: -0.858 local terms energy: -100.071697 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -23.070 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -307.978119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.978119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.889485 (E_RNA) where: Base-Base interactions energy: -210.001 where: short stacking energy: -110.846 Base-Backbone interact. energy: -0.179 local terms energy: -102.709448 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -24.962 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -437.223259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.223259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.040164 (E_RNA) where: Base-Base interactions energy: -296.530 where: short stacking energy: -131.225 Base-Backbone interact. energy: -1.835 local terms energy: -142.674996 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -422.838023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.838023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.282964 (E_RNA) where: Base-Base interactions energy: -288.095 where: short stacking energy: -123.721 Base-Backbone interact. energy: -1.150 local terms energy: -137.038092 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 3.445 (S_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: 92 Temperature: 1.000000 Total energy: -400.455848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.455848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.508163 (E_RNA) where: Base-Base interactions energy: -267.555 where: short stacking energy: -119.921 Base-Backbone interact. energy: -0.608 local terms energy: -135.344665 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 3.052 (S_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: 92 Temperature: 1.050000 Total energy: -397.240779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.240779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.973494 (E_RNA) where: Base-Base interactions energy: -278.459 where: short stacking energy: -110.846 Base-Backbone interact. energy: -1.397 local terms energy: -120.117352 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -29.204 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -390.150117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.150117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.951744 (E_RNA) where: Base-Base interactions energy: -271.455 where: short stacking energy: -119.111 Base-Backbone interact. energy: 0.765 local terms energy: -123.261438 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -380.831204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.831204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.831761 (E_RNA) where: Base-Base interactions energy: -255.128 where: short stacking energy: -117.879 Base-Backbone interact. energy: -0.200 local terms energy: -130.504243 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 5.001 (S_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: 92 Temperature: 1.200000 Total energy: -375.042902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.042902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.028453 (E_RNA) where: Base-Base interactions energy: -265.251 where: short stacking energy: -115.389 Base-Backbone interact. energy: -0.414 local terms energy: -112.364064 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -324.528506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.528506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.154380 (E_RNA) where: Base-Base interactions energy: -221.099 where: short stacking energy: -102.062 Base-Backbone interact. energy: -0.269 local terms energy: -103.786477 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -24.170 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: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -332.771902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.771902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.390997 (E_RNA) where: Base-Base interactions energy: -214.492 where: short stacking energy: -98.941 Base-Backbone interact. energy: -0.813 local terms energy: -119.086082 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -297.295974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.295974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.872154 (E_RNA) where: Base-Base interactions energy: -192.516 where: short stacking energy: -76.026 Base-Backbone interact. energy: -0.595 local terms energy: -106.761051 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -23.794 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -436.048548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.048548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.022178 (E_RNA) where: Base-Base interactions energy: -297.248 where: short stacking energy: -119.911 Base-Backbone interact. energy: -0.463 local terms energy: -141.311390 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -415.044809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.044809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.659190 (E_RNA) where: Base-Base interactions energy: -278.245 where: short stacking energy: -122.449 Base-Backbone interact. energy: -0.963 local terms energy: -139.451397 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -411.237622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.237622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.539557 (E_RNA) where: Base-Base interactions energy: -291.897 where: short stacking energy: -118.309 Base-Backbone interact. energy: -0.771 local terms energy: -121.871665 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -408.998167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.998167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.933265 (E_RNA) where: Base-Base interactions energy: -271.429 where: short stacking energy: -123.345 Base-Backbone interact. energy: -1.310 local terms energy: -140.194859 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -388.559622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.559622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.399550 (E_RNA) where: Base-Base interactions energy: -268.392 where: short stacking energy: -116.633 Base-Backbone interact. energy: 1.170 local terms energy: -126.177016 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -32.374 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -397.364015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.364015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.801579 (E_RNA) where: Base-Base interactions energy: -279.584 where: short stacking energy: -108.150 Base-Backbone interact. energy: -0.460 local terms energy: -121.757459 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -392.895867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.895867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.240657 (E_RNA) where: Base-Base interactions energy: -267.208 where: short stacking energy: -110.753 Base-Backbone interact. energy: -0.833 local terms energy: -129.199038 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -324.529771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.529771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.228355 (E_RNA) where: Base-Base interactions energy: -212.859 where: short stacking energy: -97.816 Base-Backbone interact. energy: -0.194 local terms energy: -116.175076 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -306.737397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.737397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.744338 (E_RNA) where: Base-Base interactions energy: -199.840 where: short stacking energy: -91.918 Base-Backbone interact. energy: -0.379 local terms energy: -107.524863 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -305.838997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.838997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.298767 (E_RNA) where: Base-Base interactions energy: -204.268 where: short stacking energy: -99.645 Base-Backbone interact. energy: -1.159 local terms energy: -104.871826 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -26.204 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -436.333820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.333820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.629582 (E_RNA) where: Base-Base interactions energy: -297.227 where: short stacking energy: -107.061 Base-Backbone interact. energy: -2.277 local terms energy: -137.125633 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -29.283 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: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -423.153298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.153298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.887650 (E_RNA) where: Base-Base interactions energy: -286.848 where: short stacking energy: -128.702 Base-Backbone interact. energy: -0.541 local terms energy: -138.498253 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -401.684862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.684862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.173759 (E_RNA) where: Base-Base interactions energy: -276.497 where: short stacking energy: -103.690 Base-Backbone interact. energy: -1.585 local terms energy: -127.091283 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -30.506 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: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -406.479360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.479360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.534548 (E_RNA) where: Base-Base interactions energy: -274.834 where: short stacking energy: -107.583 Base-Backbone interact. energy: -0.429 local terms energy: -132.270967 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -32.077 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -409.169920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.169920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.188179 (E_RNA) where: Base-Base interactions energy: -282.784 where: short stacking energy: -124.349 Base-Backbone interact. energy: -0.365 local terms energy: -129.039895 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -367.770290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.770290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.792204 (E_RNA) where: Base-Base interactions energy: -262.189 where: short stacking energy: -112.511 Base-Backbone interact. energy: -0.901 local terms energy: -108.701921 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -378.654199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.654199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.979584 (E_RNA) where: Base-Base interactions energy: -268.390 where: short stacking energy: -113.595 Base-Backbone interact. energy: -1.253 local terms energy: -112.336761 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 3.325 (S_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: 94 Temperature: 1.250000 Total energy: -332.063668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.063668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.208828 (E_RNA) where: Base-Base interactions energy: -217.968 where: short stacking energy: -96.471 Base-Backbone interact. energy: -0.473 local terms energy: -113.767337 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -26.617 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: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -295.235322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.235322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.393649 (E_RNA) where: Base-Base interactions energy: -204.426 where: short stacking energy: -91.695 Base-Backbone interact. energy: -1.184 local terms energy: -93.783822 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -22.550 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -313.617851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.617851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.520649 (E_RNA) where: Base-Base interactions energy: -202.693 where: short stacking energy: -87.446 Base-Backbone interact. energy: -0.196 local terms energy: -111.632334 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -27.739 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -436.505892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.505892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.293643 (E_RNA) where: Base-Base interactions energy: -300.650 where: short stacking energy: -120.729 Base-Backbone interact. energy: -0.291 local terms energy: -137.352522 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -424.594322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.594322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.727778 (E_RNA) where: Base-Base interactions energy: -292.108 where: short stacking energy: -130.109 Base-Backbone interact. energy: -0.104 local terms energy: -136.515855 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -419.809342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.809342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.396350 (E_RNA) where: Base-Base interactions energy: -286.964 where: short stacking energy: -114.540 Base-Backbone interact. energy: -0.850 local terms energy: -135.582502 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -35.051 Dist. restrs. and SS energy: 3.587 (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: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -425.019573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.019573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.373449 (E_RNA) where: Base-Base interactions energy: -291.826 where: short stacking energy: -123.367 Base-Backbone interact. energy: -1.928 local terms energy: -133.619705 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -396.341947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.341947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.236257 (E_RNA) where: Base-Base interactions energy: -268.350 where: short stacking energy: -116.521 Base-Backbone interact. energy: 1.333 local terms energy: -130.219206 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -373.528306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.528306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.247149 (E_RNA) where: Base-Base interactions energy: -267.371 where: short stacking energy: -106.632 Base-Backbone interact. energy: -0.982 local terms energy: -109.893690 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -380.464349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.464349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.982784 (E_RNA) where: Base-Base interactions energy: -254.176 where: short stacking energy: -109.921 Base-Backbone interact. energy: -1.677 local terms energy: -128.129472 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -329.832929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.832929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.049748 (E_RNA) where: Base-Base interactions energy: -218.093 where: short stacking energy: -97.377 Base-Backbone interact. energy: -0.110 local terms energy: -111.847107 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -27.056 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: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -314.757720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.757720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.150228 (E_RNA) where: Base-Base interactions energy: -198.832 where: short stacking energy: -82.013 Base-Backbone interact. energy: -0.546 local terms energy: -119.772310 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -305.597454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.597454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.776580 (E_RNA) where: Base-Base interactions energy: -191.721 where: short stacking energy: -83.122 Base-Backbone interact. energy: -1.422 local terms energy: -116.632770 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -20.265 Dist. restrs. and SS energy: 4.179 (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: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -421.478192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.478192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.693624 (E_RNA) where: Base-Base interactions energy: -278.845 where: short stacking energy: -120.418 Base-Backbone interact. energy: -0.005 local terms energy: -145.843669 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -430.990064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.990064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.737166 (E_RNA) where: Base-Base interactions energy: -293.612 where: short stacking energy: -123.793 Base-Backbone interact. energy: -1.569 local terms energy: -136.555900 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -35.226 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: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -429.115376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.115376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.203795 (E_RNA) where: Base-Base interactions energy: -300.250 where: short stacking energy: -126.251 Base-Backbone interact. energy: -0.807 local terms energy: -131.147106 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -392.013194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.013194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.898306 (E_RNA) where: Base-Base interactions energy: -275.226 where: short stacking energy: -112.787 Base-Backbone interact. energy: 0.259 local terms energy: -120.931092 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -404.249636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.249636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.498394 (E_RNA) where: Base-Base interactions energy: -261.007 where: short stacking energy: -110.307 Base-Backbone interact. energy: -1.225 local terms energy: -144.266648 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -380.143523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.143523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.138669 (E_RNA) where: Base-Base interactions energy: -264.917 where: short stacking energy: -106.593 Base-Backbone interact. energy: -0.602 local terms energy: -118.619079 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -30.711 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -365.956418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.956418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.034207 (E_RNA) where: Base-Base interactions energy: -252.878 where: short stacking energy: -106.584 Base-Backbone interact. energy: -0.754 local terms energy: -115.402113 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 3.078 (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: 96 Temperature: 1.250000 Total energy: -325.644040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.644040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.876035 (E_RNA) where: Base-Base interactions energy: -216.333 where: short stacking energy: -90.674 Base-Backbone interact. energy: -0.251 local terms energy: -109.292596 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -26.779 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: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -318.234182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.234182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.659931 (E_RNA) where: Base-Base interactions energy: -202.981 where: short stacking energy: -97.053 Base-Backbone interact. energy: -0.429 local terms energy: -117.250301 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -29.179 Dist. restrs. and SS energy: 2.426 (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: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -289.920795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.920795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.959250 (E_RNA) where: Base-Base interactions energy: -192.055 where: short stacking energy: -89.732 Base-Backbone interact. energy: -0.171 local terms energy: -106.732601 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -19.915 Dist. restrs. and SS energy: 9.038 (S_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: 97 Temperature: 0.900000 Total energy: -425.667531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.667531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.464114 (E_RNA) where: Base-Base interactions energy: -287.753 where: short stacking energy: -138.399 Base-Backbone interact. energy: -0.339 local terms energy: -141.371645 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -429.968699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.968699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.341132 (E_RNA) where: Base-Base interactions energy: -290.157 where: short stacking energy: -124.121 Base-Backbone interact. energy: -1.314 local terms energy: -140.870735 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -425.648850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.648850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.563111 (E_RNA) where: Base-Base interactions energy: -292.157 where: short stacking energy: -104.962 Base-Backbone interact. energy: -0.393 local terms energy: -134.012959 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -32.168 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: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -400.401878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.401878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.245503 (E_RNA) where: Base-Base interactions energy: -279.503 where: short stacking energy: -115.196 Base-Backbone interact. energy: -3.807 local terms energy: -120.935054 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -392.241696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.241696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.052178 (E_RNA) where: Base-Base interactions energy: -261.001 where: short stacking energy: -112.831 Base-Backbone interact. energy: 0.261 local terms energy: -135.312669 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -34.584 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -359.984850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.984850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.159502 (E_RNA) where: Base-Base interactions energy: -249.588 where: short stacking energy: -102.726 Base-Backbone interact. energy: -0.223 local terms energy: -111.347768 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -26.233 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -372.965295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.965295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.049061 (E_RNA) where: Base-Base interactions energy: -275.671 where: short stacking energy: -115.816 Base-Backbone interact. energy: 5.720 local terms energy: -105.097791 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -343.433633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.433633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.202493 (E_RNA) where: Base-Base interactions energy: -235.686 where: short stacking energy: -105.393 Base-Backbone interact. energy: 1.058 local terms energy: -109.574368 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -26.661 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -311.861812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.861812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.281829 (E_RNA) where: Base-Base interactions energy: -196.630 where: short stacking energy: -104.617 Base-Backbone interact. energy: -0.234 local terms energy: -116.418629 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -273.959593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.959593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.165235 (E_RNA) where: Base-Base interactions energy: -181.646 where: short stacking energy: -82.790 Base-Backbone interact. energy: 0.606 local terms energy: -96.125278 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -17.489 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -431.226411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.226411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.296917 (E_RNA) where: Base-Base interactions energy: -291.405 where: short stacking energy: -125.412 Base-Backbone interact. energy: -0.665 local terms energy: -142.226532 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -436.939679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.939679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.375188 (E_RNA) where: Base-Base interactions energy: -300.388 where: short stacking energy: -121.505 Base-Backbone interact. energy: -0.780 local terms energy: -139.207294 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -404.988268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.988268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.836513 (E_RNA) where: Base-Base interactions energy: -273.040 where: short stacking energy: -116.898 Base-Backbone interact. energy: -0.656 local terms energy: -135.139779 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -413.393785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.393785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.182267 (E_RNA) where: Base-Base interactions energy: -290.839 where: short stacking energy: -123.228 Base-Backbone interact. energy: 0.211 local terms energy: -123.554164 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -33.659 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -394.344244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.344244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.677650 (E_RNA) where: Base-Base interactions energy: -274.382 where: short stacking energy: -106.292 Base-Backbone interact. energy: -2.276 local terms energy: -121.019898 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -31.096 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -340.505720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.505720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.479355 (E_RNA) where: Base-Base interactions energy: -220.286 where: short stacking energy: -96.717 Base-Backbone interact. energy: -0.825 local terms energy: -122.368277 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -19.860 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -342.027465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.027465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.455614 (E_RNA) where: Base-Base interactions energy: -219.925 where: short stacking energy: -101.700 Base-Backbone interact. energy: 0.451 local terms energy: -122.981012 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -345.686721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.686721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.022746 (E_RNA) where: Base-Base interactions energy: -230.159 where: short stacking energy: -100.177 Base-Backbone interact. energy: 1.596 local terms energy: -117.460190 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -34.578 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: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -313.102340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.102340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.812749 (E_RNA) where: Base-Base interactions energy: -188.251 where: short stacking energy: -86.138 Base-Backbone interact. energy: -0.962 local terms energy: -127.600188 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -25.525 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -279.382615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.382615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.162209 (E_RNA) where: Base-Base interactions energy: -183.195 where: short stacking energy: -76.464 Base-Backbone interact. energy: -1.964 local terms energy: -96.003454 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -18.361 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: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -429.953150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.953150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.461562 (E_RNA) where: Base-Base interactions energy: -296.034 where: short stacking energy: -119.481 Base-Backbone interact. energy: -1.682 local terms energy: -135.745797 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -419.418989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.418989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.467938 (E_RNA) where: Base-Base interactions energy: -291.913 where: short stacking energy: -127.126 Base-Backbone interact. energy: -0.049 local terms energy: -130.505016 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 3.049 (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: 99 Temperature: 1.000000 Total energy: -431.663860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.663860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.872629 (E_RNA) where: Base-Base interactions energy: -296.326 where: short stacking energy: -130.557 Base-Backbone interact. energy: -0.919 local terms energy: -136.627824 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -402.760941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.760941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.693725 (E_RNA) where: Base-Base interactions energy: -289.068 where: short stacking energy: -106.948 Base-Backbone interact. energy: -0.426 local terms energy: -114.200043 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -24.085 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: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -386.608979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.608979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.148710 (E_RNA) where: Base-Base interactions energy: -260.589 where: short stacking energy: -108.142 Base-Backbone interact. energy: -0.488 local terms energy: -129.071391 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -29.908 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -339.420911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.420911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.924870 (E_RNA) where: Base-Base interactions energy: -226.568 where: short stacking energy: -101.958 Base-Backbone interact. energy: 1.498 local terms energy: -114.854868 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -355.159945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.159945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.778538 (E_RNA) where: Base-Base interactions energy: -236.577 where: short stacking energy: -96.096 Base-Backbone interact. energy: -0.599 local terms energy: -118.602796 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -25.261 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: 99 Temperature: 1.250000 Total energy: -335.351046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.351046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.599558 (E_RNA) where: Base-Base interactions energy: -228.676 where: short stacking energy: -103.672 Base-Backbone interact. energy: -1.439 local terms energy: -105.485391 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -32.062 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: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -335.904695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.904695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.555368 (E_RNA) where: Base-Base interactions energy: -211.660 where: short stacking energy: -102.420 Base-Backbone interact. energy: -0.326 local terms energy: -124.568522 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -308.003633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.003633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.492105 (E_RNA) where: Base-Base interactions energy: -209.581 where: short stacking energy: -96.939 Base-Backbone interact. energy: 0.257 local terms energy: -100.168707 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -30.523 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -435.693694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.693694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.168209 (E_RNA) where: Base-Base interactions energy: -305.829 where: short stacking energy: -135.461 Base-Backbone interact. energy: -0.161 local terms energy: -133.178813 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -426.145425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.145425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.722803 (E_RNA) where: Base-Base interactions energy: -293.594 where: short stacking energy: -121.154 Base-Backbone interact. energy: -1.465 local terms energy: -133.662982 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 2.577 (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: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -414.670335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.670335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.716566 (E_RNA) where: Base-Base interactions energy: -287.498 where: short stacking energy: -127.204 Base-Backbone interact. energy: -0.672 local terms energy: -127.546583 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -416.781406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.781406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.972745 (E_RNA) where: Base-Base interactions energy: -292.089 where: short stacking energy: -111.464 Base-Backbone interact. energy: -0.451 local terms energy: -128.432753 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -389.918522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.918522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.124447 (E_RNA) where: Base-Base interactions energy: -262.320 where: short stacking energy: -117.939 Base-Backbone interact. energy: -0.463 local terms energy: -130.342378 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -334.796078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.796078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.475529 (E_RNA) where: Base-Base interactions energy: -220.914 where: short stacking energy: -107.195 Base-Backbone interact. energy: -0.969 local terms energy: -115.592431 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -29.104 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -340.151201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.151201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.379661 (E_RNA) where: Base-Base interactions energy: -226.817 where: short stacking energy: -105.673 Base-Backbone interact. energy: -0.072 local terms energy: -113.490290 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -23.348 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: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -317.195758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.195758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.939844 (E_RNA) where: Base-Base interactions energy: -199.305 where: short stacking energy: -92.046 Base-Backbone interact. energy: -2.219 local terms energy: -117.415462 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -27.781 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: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -337.771869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.771869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.984049 (E_RNA) where: Base-Base interactions energy: -224.996 where: short stacking energy: -98.628 Base-Backbone interact. energy: -1.128 local terms energy: -111.859858 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -27.628 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: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -303.712567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.712567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.315122 (E_RNA) where: Base-Base interactions energy: -187.750 where: short stacking energy: -83.262 Base-Backbone interact. energy: -1.886 local terms energy: -116.679853 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -24.399 Dist. restrs. and SS energy: 2.603 (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: 101 Temperature: 0.900000 Total energy: -430.614193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.614193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.039921 (E_RNA) where: Base-Base interactions energy: -290.767 where: short stacking energy: -136.287 Base-Backbone interact. energy: -0.045 local terms energy: -142.228659 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -423.658374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.658374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.758046 (E_RNA) where: Base-Base interactions energy: -280.272 where: short stacking energy: -126.702 Base-Backbone interact. energy: -0.550 local terms energy: -146.936326 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -422.716898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.716898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.760244 (E_RNA) where: Base-Base interactions energy: -295.803 where: short stacking energy: -117.548 Base-Backbone interact. energy: -1.012 local terms energy: -126.945189 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -33.146 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: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -398.184425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.184425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.065935 (E_RNA) where: Base-Base interactions energy: -271.327 where: short stacking energy: -115.258 Base-Backbone interact. energy: -1.162 local terms energy: -129.576903 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -393.995876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.995876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.587049 (E_RNA) where: Base-Base interactions energy: -274.001 where: short stacking energy: -125.356 Base-Backbone interact. energy: -0.281 local terms energy: -123.304587 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -344.307256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.307256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.323119 (E_RNA) where: Base-Base interactions energy: -220.945 where: short stacking energy: -100.469 Base-Backbone interact. energy: -0.812 local terms energy: -122.565981 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -33.250 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: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -348.544679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.544679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.165449 (E_RNA) where: Base-Base interactions energy: -225.848 where: short stacking energy: -107.754 Base-Backbone interact. energy: -0.691 local terms energy: -122.626469 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -28.885 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: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -353.903842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.903842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.481417 (E_RNA) where: Base-Base interactions energy: -243.460 where: short stacking energy: -93.299 Base-Backbone interact. energy: -0.533 local terms energy: -113.488686 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -29.579 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -316.476019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.476019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.592058 (E_RNA) where: Base-Base interactions energy: -200.909 where: short stacking energy: -99.383 Base-Backbone interact. energy: -1.647 local terms energy: -117.035842 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -27.438 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: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -309.981921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.981921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.349707 (E_RNA) where: Base-Base interactions energy: -207.655 where: short stacking energy: -92.184 Base-Backbone interact. energy: -2.321 local terms energy: -100.373069 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -25.370 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: 102 Temperature: 0.900000 Total energy: -424.062165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.062165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.270642 (E_RNA) where: Base-Base interactions energy: -292.439 where: short stacking energy: -123.252 Base-Backbone interact. energy: -2.722 local terms energy: -132.110412 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 3.208 (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: 102 Temperature: 0.950000 Total energy: -413.979765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.979765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.498669 (E_RNA) where: Base-Base interactions energy: -282.309 where: short stacking energy: -126.051 Base-Backbone interact. energy: -0.147 local terms energy: -132.041973 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -28.793 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: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -406.349081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.349081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.232342 (E_RNA) where: Base-Base interactions energy: -276.646 where: short stacking energy: -115.682 Base-Backbone interact. energy: -1.796 local terms energy: -131.790308 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -28.246 Dist. restrs. and SS energy: 3.883 (S_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: 102 Temperature: 1.050000 Total energy: -401.816026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.816026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.606702 (E_RNA) where: Base-Base interactions energy: -269.614 where: short stacking energy: -107.136 Base-Backbone interact. energy: -0.140 local terms energy: -132.852719 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -388.802194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.802194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.828480 (E_RNA) where: Base-Base interactions energy: -273.907 where: short stacking energy: -106.067 Base-Backbone interact. energy: -0.591 local terms energy: -115.330616 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -27.048 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -348.484752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.484752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.362906 (E_RNA) where: Base-Base interactions energy: -227.681 where: short stacking energy: -96.794 Base-Backbone interact. energy: -0.274 local terms energy: -121.408146 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -29.646 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -349.845608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.845608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.466697 (E_RNA) where: Base-Base interactions energy: -241.907 where: short stacking energy: -106.316 Base-Backbone interact. energy: 3.933 local terms energy: -112.492264 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -29.730 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: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -341.609318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.609318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.290226 (E_RNA) where: Base-Base interactions energy: -240.878 where: short stacking energy: -104.036 Base-Backbone interact. energy: -2.244 local terms energy: -102.168588 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -31.788 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -301.082797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.082797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.462707 (E_RNA) where: Base-Base interactions energy: -196.778 where: short stacking energy: -86.708 Base-Backbone interact. energy: -0.245 local terms energy: -106.439362 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -13.556 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -296.731679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.731679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.513424 (E_RNA) where: Base-Base interactions energy: -192.957 where: short stacking energy: -79.364 Base-Backbone interact. energy: -0.151 local terms energy: -104.405294 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -22.011 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: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -435.137246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.137246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.759256 (E_RNA) where: Base-Base interactions energy: -292.743 where: short stacking energy: -129.196 Base-Backbone interact. energy: -1.247 local terms energy: -144.769296 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -419.371764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.371764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.768712 (E_RNA) where: Base-Base interactions energy: -278.242 where: short stacking energy: -124.477 Base-Backbone interact. energy: -0.914 local terms energy: -142.612648 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -418.461970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.461970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.490352 (E_RNA) where: Base-Base interactions energy: -292.667 where: short stacking energy: -116.402 Base-Backbone interact. energy: -0.238 local terms energy: -126.584614 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -31.864 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: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -402.229519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.229519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.042285 (E_RNA) where: Base-Base interactions energy: -285.379 where: short stacking energy: -124.044 Base-Backbone interact. energy: -0.536 local terms energy: -117.127018 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -396.718149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.718149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.534845 (E_RNA) where: Base-Base interactions energy: -276.504 where: short stacking energy: -120.513 Base-Backbone interact. energy: -0.194 local terms energy: -123.836445 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -346.312026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.312026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.502819 (E_RNA) where: Base-Base interactions energy: -225.414 where: short stacking energy: -106.122 Base-Backbone interact. energy: 2.674 local terms energy: -123.763071 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -28.560 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: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -327.890050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.890050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.573491 (E_RNA) where: Base-Base interactions energy: -207.521 where: short stacking energy: -101.181 Base-Backbone interact. energy: -0.016 local terms energy: -123.037081 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -23.246 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -331.025675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.025675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.574848 (E_RNA) where: Base-Base interactions energy: -225.598 where: short stacking energy: -104.622 Base-Backbone interact. energy: -0.048 local terms energy: -105.928492 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -311.382264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.382264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.697519 (E_RNA) where: Base-Base interactions energy: -193.772 where: short stacking energy: -96.297 Base-Backbone interact. energy: -0.098 local terms energy: -118.827566 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -25.095 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -292.223703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.223703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.062618 (E_RNA) where: Base-Base interactions energy: -197.533 where: short stacking energy: -83.758 Base-Backbone interact. energy: -0.572 local terms energy: -97.956704 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -16.515 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -441.825010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.825010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.251951 (E_RNA) where: Base-Base interactions energy: -313.487 where: short stacking energy: -124.510 Base-Backbone interact. energy: 0.587 local terms energy: -132.351724 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -422.605485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.605485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.708916 (E_RNA) where: Base-Base interactions energy: -281.907 where: short stacking energy: -129.790 Base-Backbone interact. energy: -0.697 local terms energy: -142.105342 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 2.103 (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: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -434.717348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.717348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.708782 (E_RNA) where: Base-Base interactions energy: -297.537 where: short stacking energy: -124.420 Base-Backbone interact. energy: -0.444 local terms energy: -137.728038 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -32.542 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -400.095575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.095575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.629139 (E_RNA) where: Base-Base interactions energy: -274.631 where: short stacking energy: -110.183 Base-Backbone interact. energy: -0.729 local terms energy: -126.268816 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -32.506 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -390.174075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.174075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.936729 (E_RNA) where: Base-Base interactions energy: -270.396 where: short stacking energy: -120.002 Base-Backbone interact. energy: -2.170 local terms energy: -121.370754 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -358.958690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.958690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.197684 (E_RNA) where: Base-Base interactions energy: -239.535 where: short stacking energy: -119.084 Base-Backbone interact. energy: -1.536 local terms energy: -118.126526 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -29.538 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: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -346.840413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.840413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.855117 (E_RNA) where: Base-Base interactions energy: -242.657 where: short stacking energy: -100.246 Base-Backbone interact. energy: -0.214 local terms energy: -104.984363 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -312.642041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.642041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.610559 (E_RNA) where: Base-Base interactions energy: -201.141 where: short stacking energy: -81.274 Base-Backbone interact. energy: -0.200 local terms energy: -112.269478 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -23.933 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -299.624938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.624938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.142959 (E_RNA) where: Base-Base interactions energy: -199.025 where: short stacking energy: -83.298 Base-Backbone interact. energy: -0.980 local terms energy: -100.138390 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -12.306 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -27.282 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: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -297.451557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.451557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.276291 (E_RNA) where: Base-Base interactions energy: -191.615 where: short stacking energy: -86.560 Base-Backbone interact. energy: -0.321 local terms energy: -107.339929 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -440.654012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.654012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.473397 (E_RNA) where: Base-Base interactions energy: -298.999 where: short stacking energy: -126.586 Base-Backbone interact. energy: -1.941 local terms energy: -143.533525 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -441.687089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.687089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.236389 (E_RNA) where: Base-Base interactions energy: -313.440 where: short stacking energy: -119.710 Base-Backbone interact. energy: -0.093 local terms energy: -128.703888 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -419.509031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.509031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.799509 (E_RNA) where: Base-Base interactions energy: -284.173 where: short stacking energy: -130.348 Base-Backbone interact. energy: -0.144 local terms energy: -139.483189 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -410.041557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.041557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.803827 (E_RNA) where: Base-Base interactions energy: -279.638 where: short stacking energy: -116.051 Base-Backbone interact. energy: -0.671 local terms energy: -131.495058 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -38.043 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: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -395.766069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.766069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.508582 (E_RNA) where: Base-Base interactions energy: -268.514 where: short stacking energy: -116.117 Base-Backbone interact. energy: 1.062 local terms energy: -132.057207 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -346.393487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.393487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.818084 (E_RNA) where: Base-Base interactions energy: -216.273 where: short stacking energy: -97.105 Base-Backbone interact. energy: -1.032 local terms energy: -129.512558 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -28.725 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: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -336.085546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.085546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.248583 (E_RNA) where: Base-Base interactions energy: -221.159 where: short stacking energy: -102.921 Base-Backbone interact. energy: 0.218 local terms energy: -115.307549 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -30.616 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: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -349.774267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.774267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.006848 (E_RNA) where: Base-Base interactions energy: -233.304 where: short stacking energy: -106.532 Base-Backbone interact. energy: -0.063 local terms energy: -116.640437 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -28.482 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: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -321.261985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.261985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.249758 (E_RNA) where: Base-Base interactions energy: -215.468 where: short stacking energy: -90.049 Base-Backbone interact. energy: -0.178 local terms energy: -106.603412 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -305.469825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.469825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.232193 (E_RNA) where: Base-Base interactions energy: -196.877 where: short stacking energy: -97.536 Base-Backbone interact. energy: -0.463 local terms energy: -109.892675 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -22.572 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: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -444.733179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.733179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.660603 (E_RNA) where: Base-Base interactions energy: -318.422 where: short stacking energy: -120.089 Base-Backbone interact. energy: -0.010 local terms energy: -127.229402 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -448.040946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.040946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.961669 (E_RNA) where: Base-Base interactions energy: -302.898 where: short stacking energy: -129.364 Base-Backbone interact. energy: -0.684 local terms energy: -147.378896 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -426.619172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.619172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.908311 (E_RNA) where: Base-Base interactions energy: -287.721 where: short stacking energy: -109.946 Base-Backbone interact. energy: -0.374 local terms energy: -139.813396 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -32.168 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: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -391.263794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.263794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.212813 (E_RNA) where: Base-Base interactions energy: -261.294 where: short stacking energy: -107.327 Base-Backbone interact. energy: -0.473 local terms energy: -133.445344 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -410.192002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.192002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.574464 (E_RNA) where: Base-Base interactions energy: -277.245 where: short stacking energy: -120.346 Base-Backbone interact. energy: -0.273 local terms energy: -136.057111 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -327.877594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.877594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.137537 (E_RNA) where: Base-Base interactions energy: -217.704 where: short stacking energy: -110.550 Base-Backbone interact. energy: -0.206 local terms energy: -112.228355 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -22.521 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -328.667553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.667553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.012204 (E_RNA) where: Base-Base interactions energy: -220.592 where: short stacking energy: -97.752 Base-Backbone interact. energy: 0.893 local terms energy: -109.313602 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -21.230 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -334.251515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.251515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.607139 (E_RNA) where: Base-Base interactions energy: -216.978 where: short stacking energy: -98.092 Base-Backbone interact. energy: 0.384 local terms energy: -118.012449 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -28.556 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: 106 Temperature: 1.300000 Total energy: -308.098790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.098790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.830650 (E_RNA) where: Base-Base interactions energy: -204.320 where: short stacking energy: -97.893 Base-Backbone interact. energy: 3.293 local terms energy: -107.803786 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -20.910 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: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -304.484234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.484234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.772245 (E_RNA) where: Base-Base interactions energy: -181.455 where: short stacking energy: -68.553 Base-Backbone interact. energy: -0.547 local terms energy: -123.770807 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -25.785 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: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -443.217919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.217919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.493925 (E_RNA) where: Base-Base interactions energy: -299.321 where: short stacking energy: -123.500 Base-Backbone interact. energy: -0.051 local terms energy: -145.121881 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -37.734 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: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -445.065417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.065417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.736222 (E_RNA) where: Base-Base interactions energy: -308.180 where: short stacking energy: -122.387 Base-Backbone interact. energy: -1.580 local terms energy: -135.976404 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -35.988 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: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -420.039762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.039762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.983046 (E_RNA) where: Base-Base interactions energy: -281.533 where: short stacking energy: -117.532 Base-Backbone interact. energy: -0.225 local terms energy: -139.225123 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -35.628 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: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -410.383749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.383749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.721289 (E_RNA) where: Base-Base interactions energy: -275.794 where: short stacking energy: -108.212 Base-Backbone interact. energy: -2.132 local terms energy: -134.795247 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 2.338 (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: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -399.720208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.720208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.001729 (E_RNA) where: Base-Base interactions energy: -279.499 where: short stacking energy: -117.061 Base-Backbone interact. energy: 1.311 local terms energy: -125.814120 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -347.053290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.053290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.264280 (E_RNA) where: Base-Base interactions energy: -221.080 where: short stacking energy: -103.540 Base-Backbone interact. energy: -0.280 local terms energy: -125.903994 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -35.426 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: 107 Temperature: 1.200000 Total energy: -321.943117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.943117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.101826 (E_RNA) where: Base-Base interactions energy: -216.027 where: short stacking energy: -94.908 Base-Backbone interact. energy: -2.002 local terms energy: -104.072806 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -20.007 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: 107 Temperature: 1.250000 Total energy: -336.839200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.839200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.114718 (E_RNA) where: Base-Base interactions energy: -223.683 where: short stacking energy: -99.071 Base-Backbone interact. energy: -0.076 local terms energy: -116.356376 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -30.309 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -306.124880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.124880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.950768 (E_RNA) where: Base-Base interactions energy: -201.752 where: short stacking energy: -99.292 Base-Backbone interact. energy: -0.461 local terms energy: -104.737747 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -317.930075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.930075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.068806 (E_RNA) where: Base-Base interactions energy: -205.562 where: short stacking energy: -97.370 Base-Backbone interact. energy: 0.499 local terms energy: -115.005435 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -29.964 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -440.979787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.979787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.405106 (E_RNA) where: Base-Base interactions energy: -310.901 where: short stacking energy: -127.909 Base-Backbone interact. energy: -1.536 local terms energy: -128.968775 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -426.835142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.835142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.532339 (E_RNA) where: Base-Base interactions energy: -295.130 where: short stacking energy: -114.093 Base-Backbone interact. energy: -0.828 local terms energy: -132.574366 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 1.697 (S_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: 108 Temperature: 1.000000 Total energy: -428.506373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.506373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.034590 (E_RNA) where: Base-Base interactions energy: -279.864 where: short stacking energy: -128.167 Base-Backbone interact. energy: -0.138 local terms energy: -152.033038 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -412.187129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.187129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.324222 (E_RNA) where: Base-Base interactions energy: -279.602 where: short stacking energy: -121.518 Base-Backbone interact. energy: 0.338 local terms energy: -134.059381 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -390.352623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.352623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.059613 (E_RNA) where: Base-Base interactions energy: -265.177 where: short stacking energy: -117.934 Base-Backbone interact. energy: -0.117 local terms energy: -128.765336 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -367.328349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.328349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.450591 (E_RNA) where: Base-Base interactions energy: -245.550 where: short stacking energy: -114.498 Base-Backbone interact. energy: -0.841 local terms energy: -121.058671 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -33.296 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: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -325.607568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.607568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.718021 (E_RNA) where: Base-Base interactions energy: -220.802 where: short stacking energy: -93.194 Base-Backbone interact. energy: -0.449 local terms energy: -105.466189 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -25.008 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: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -331.692482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.692482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.076927 (E_RNA) where: Base-Base interactions energy: -216.027 where: short stacking energy: -99.304 Base-Backbone interact. energy: -0.257 local terms energy: -115.793407 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -25.698 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: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -310.777636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.777636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.445176 (E_RNA) where: Base-Base interactions energy: -214.917 where: short stacking energy: -92.747 Base-Backbone interact. energy: -0.930 local terms energy: -95.598744 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -285.491064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.491064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.405645 (E_RNA) where: Base-Base interactions energy: -186.259 where: short stacking energy: -79.481 Base-Backbone interact. energy: -0.269 local terms energy: -102.876923 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -22.619 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -454.936424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.936424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.631650 (E_RNA) where: Base-Base interactions energy: -315.478 where: short stacking energy: -125.402 Base-Backbone interact. energy: -1.047 local terms energy: -139.107218 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -439.080088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.080088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.777471 (E_RNA) where: Base-Base interactions energy: -297.532 where: short stacking energy: -111.312 Base-Backbone interact. energy: -0.667 local terms energy: -141.579000 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -33.775 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -415.501514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.501514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.897756 (E_RNA) where: Base-Base interactions energy: -277.749 where: short stacking energy: -105.553 Base-Backbone interact. energy: -1.287 local terms energy: -136.860984 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -34.666 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: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -400.675289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.675289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.860669 (E_RNA) where: Base-Base interactions energy: -281.042 where: short stacking energy: -116.375 Base-Backbone interact. energy: -0.388 local terms energy: -119.431186 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -35.465 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: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -401.225731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.225731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.217046 (E_RNA) where: Base-Base interactions energy: -270.185 where: short stacking energy: -113.674 Base-Backbone interact. energy: -0.423 local terms energy: -132.608665 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -35.814 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: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -349.766729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.766729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.549499 (E_RNA) where: Base-Base interactions energy: -233.913 where: short stacking energy: -99.568 Base-Backbone interact. energy: -0.921 local terms energy: -115.714729 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -352.792893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.792893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.870516 (E_RNA) where: Base-Base interactions energy: -244.024 where: short stacking energy: -102.373 Base-Backbone interact. energy: -0.611 local terms energy: -108.235324 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -25.537 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: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -322.419752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.419752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.691380 (E_RNA) where: Base-Base interactions energy: -219.757 where: short stacking energy: -95.034 Base-Backbone interact. energy: -0.152 local terms energy: -102.782484 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -28.237 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: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -298.504742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.504742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.495031 (E_RNA) where: Base-Base interactions energy: -188.592 where: short stacking energy: -77.510 Base-Backbone interact. energy: -0.420 local terms energy: -111.482873 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -321.347841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.347841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.633933 (E_RNA) where: Base-Base interactions energy: -206.244 where: short stacking energy: -95.762 Base-Backbone interact. energy: -0.462 local terms energy: -114.927485 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -23.421 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: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -428.461146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.461146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.622408 (E_RNA) where: Base-Base interactions energy: -299.500 where: short stacking energy: -130.889 Base-Backbone interact. energy: -0.136 local terms energy: -132.986480 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 4.161 (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: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -436.891971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.891971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.926374 (E_RNA) where: Base-Base interactions energy: -293.168 where: short stacking energy: -117.519 Base-Backbone interact. energy: -2.559 local terms energy: -142.199185 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -418.633931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.633931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.280781 (E_RNA) where: Base-Base interactions energy: -288.923 where: short stacking energy: -112.494 Base-Backbone interact. energy: -1.506 local terms energy: -128.851985 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -27.577 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -409.134793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.134793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.421639 (E_RNA) where: Base-Base interactions energy: -276.112 where: short stacking energy: -115.770 Base-Backbone interact. energy: -0.878 local terms energy: -133.431879 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -402.606328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.606328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.628713 (E_RNA) where: Base-Base interactions energy: -274.203 where: short stacking energy: -126.431 Base-Backbone interact. energy: -0.389 local terms energy: -132.036269 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -351.710654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.710654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.775575 (E_RNA) where: Base-Base interactions energy: -232.649 where: short stacking energy: -111.381 Base-Backbone interact. energy: -0.578 local terms energy: -119.548795 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -34.006 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -332.894828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.894828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.071748 (E_RNA) where: Base-Base interactions energy: -226.793 where: short stacking energy: -92.871 Base-Backbone interact. energy: -0.337 local terms energy: -105.942138 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -18.848 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: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -335.544999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.544999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.068283 (E_RNA) where: Base-Base interactions energy: -213.511 where: short stacking energy: -100.261 Base-Backbone interact. energy: -0.500 local terms energy: -122.056627 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -33.908 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: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -318.102886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.102886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.326774 (E_RNA) where: Base-Base interactions energy: -197.112 where: short stacking energy: -90.468 Base-Backbone interact. energy: -0.140 local terms energy: -122.075570 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -26.443 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: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -284.159108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.159108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.849575 (E_RNA) where: Base-Base interactions energy: -183.790 where: short stacking energy: -90.352 Base-Backbone interact. energy: -0.293 local terms energy: -102.766415 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -23.582 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -433.784621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.784621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.896547 (E_RNA) where: Base-Base interactions energy: -294.593 where: short stacking energy: -131.496 Base-Backbone interact. energy: -0.537 local terms energy: -141.766665 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -32.460 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -414.006418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.006418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.252686 (E_RNA) where: Base-Base interactions energy: -284.630 where: short stacking energy: -123.867 Base-Backbone interact. energy: -0.586 local terms energy: -132.036812 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -408.056866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.056866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.394189 (E_RNA) where: Base-Base interactions energy: -280.693 where: short stacking energy: -118.964 Base-Backbone interact. energy: 0.724 local terms energy: -129.425306 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -416.892351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.892351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.816695 (E_RNA) where: Base-Base interactions energy: -294.776 where: short stacking energy: -115.634 Base-Backbone interact. energy: -0.448 local terms energy: -122.593417 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -31.898 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: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -387.162501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.162501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.457724 (E_RNA) where: Base-Base interactions energy: -265.027 where: short stacking energy: -118.346 Base-Backbone interact. energy: -0.115 local terms energy: -126.316034 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -345.074836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.074836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.255293 (E_RNA) where: Base-Base interactions energy: -220.762 where: short stacking energy: -102.996 Base-Backbone interact. energy: -0.730 local terms energy: -124.763570 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -343.550559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.550559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.455998 (E_RNA) where: Base-Base interactions energy: -226.688 where: short stacking energy: -96.001 Base-Backbone interact. energy: -0.723 local terms energy: -117.045011 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -30.969 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -308.140924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.140924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.959391 (E_RNA) where: Base-Base interactions energy: -209.914 where: short stacking energy: -95.565 Base-Backbone interact. energy: -0.545 local terms energy: -100.501183 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -20.003 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -317.043712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.043712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.893800 (E_RNA) where: Base-Base interactions energy: -205.030 where: short stacking energy: -89.257 Base-Backbone interact. energy: -1.392 local terms energy: -111.471988 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -319.599932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.599932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.725813 (E_RNA) where: Base-Base interactions energy: -213.362 where: short stacking energy: -90.579 Base-Backbone interact. energy: -0.792 local terms energy: -105.571854 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -25.245 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: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -437.113882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.113882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.815993 (E_RNA) where: Base-Base interactions energy: -293.526 where: short stacking energy: -123.145 Base-Backbone interact. energy: -0.828 local terms energy: -145.462022 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -428.752468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.752468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.997515 (E_RNA) where: Base-Base interactions energy: -291.048 where: short stacking energy: -123.129 Base-Backbone interact. energy: -0.414 local terms energy: -140.535840 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -31.454 Dist. restrs. and SS energy: 3.245 (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: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -409.412868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.412868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.153396 (E_RNA) where: Base-Base interactions energy: -274.402 where: short stacking energy: -114.512 Base-Backbone interact. energy: -0.894 local terms energy: -134.857641 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -29.579 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -406.891877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.891877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.704883 (E_RNA) where: Base-Base interactions energy: -282.444 where: short stacking energy: -124.083 Base-Backbone interact. energy: -0.464 local terms energy: -124.797359 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -384.602570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.602570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.557469 (E_RNA) where: Base-Base interactions energy: -262.271 where: short stacking energy: -112.256 Base-Backbone interact. energy: -0.551 local terms energy: -122.735727 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -34.929 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: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -345.842498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.842498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.880849 (E_RNA) where: Base-Base interactions energy: -231.171 where: short stacking energy: -106.812 Base-Backbone interact. energy: -0.713 local terms energy: -114.995978 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -26.680 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -328.184483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.184483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.252337 (E_RNA) where: Base-Base interactions energy: -215.507 where: short stacking energy: -111.392 Base-Backbone interact. energy: -0.021 local terms energy: -114.724560 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -318.853938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.853938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.601989 (E_RNA) where: Base-Base interactions energy: -209.232 where: short stacking energy: -84.192 Base-Backbone interact. energy: -1.017 local terms energy: -109.353409 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -24.359 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -299.704701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.704701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.342302 (E_RNA) where: Base-Base interactions energy: -197.197 where: short stacking energy: -100.780 Base-Backbone interact. energy: -0.033 local terms energy: -106.112044 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -306.146529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.146529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.534582 (E_RNA) where: Base-Base interactions energy: -202.261 where: short stacking energy: -100.145 Base-Backbone interact. energy: -0.464 local terms energy: -106.809473 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -24.430 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -446.485810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.485810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.146298 (E_RNA) where: Base-Base interactions energy: -296.046 where: short stacking energy: -123.225 Base-Backbone interact. energy: -0.942 local terms energy: -151.159101 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -432.428128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.428128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.988638 (E_RNA) where: Base-Base interactions energy: -299.022 where: short stacking energy: -118.960 Base-Backbone interact. energy: -1.203 local terms energy: -134.763802 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -414.440612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.440612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.132440 (E_RNA) where: Base-Base interactions energy: -271.951 where: short stacking energy: -110.994 Base-Backbone interact. energy: -0.812 local terms energy: -142.368609 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -403.454745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.454745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.790177 (E_RNA) where: Base-Base interactions energy: -275.684 where: short stacking energy: -122.338 Base-Backbone interact. energy: -1.804 local terms energy: -128.302153 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -371.453974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.453974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.249956 (E_RNA) where: Base-Base interactions energy: -255.897 where: short stacking energy: -105.282 Base-Backbone interact. energy: -0.059 local terms energy: -117.293471 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -26.222 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -349.412937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.412937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.278699 (E_RNA) where: Base-Base interactions energy: -224.063 where: short stacking energy: -107.739 Base-Backbone interact. energy: 0.410 local terms energy: -126.626318 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -338.728744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.728744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.360820 (E_RNA) where: Base-Base interactions energy: -229.114 where: short stacking energy: -104.600 Base-Backbone interact. energy: 4.930 local terms energy: -115.176577 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -355.657298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.657298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.574010 (E_RNA) where: Base-Base interactions energy: -255.745 where: short stacking energy: -113.654 Base-Backbone interact. energy: -1.373 local terms energy: -100.455078 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -28.213 Dist. restrs. and SS energy: 1.917 (S_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: 113 Temperature: 1.300000 Total energy: -326.350601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.350601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.824764 (E_RNA) where: Base-Base interactions energy: -226.126 where: short stacking energy: -103.217 Base-Backbone interact. energy: -0.117 local terms energy: -101.581322 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -303.182214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.182214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.237243 (E_RNA) where: Base-Base interactions energy: -203.905 where: short stacking energy: -93.196 Base-Backbone interact. energy: -0.705 local terms energy: -99.626813 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -423.416540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.416540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.757130 (E_RNA) where: Base-Base interactions energy: -297.029 where: short stacking energy: -119.246 Base-Backbone interact. energy: 0.222 local terms energy: -129.950090 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -431.967155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.967155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.217028 (E_RNA) where: Base-Base interactions energy: -295.679 where: short stacking energy: -130.700 Base-Backbone interact. energy: -1.183 local terms energy: -138.355753 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -411.253442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.253442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.987920 (E_RNA) where: Base-Base interactions energy: -275.771 where: short stacking energy: -124.786 Base-Backbone interact. energy: -0.889 local terms energy: -137.327960 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -413.122419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.122419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.450883 (E_RNA) where: Base-Base interactions energy: -280.260 where: short stacking energy: -118.043 Base-Backbone interact. energy: -1.430 local terms energy: -133.761397 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -387.749188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.749188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.230088 (E_RNA) where: Base-Base interactions energy: -265.655 where: short stacking energy: -108.106 Base-Backbone interact. energy: -1.347 local terms energy: -124.228413 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -32.206 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -348.434934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.434934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.823757 (E_RNA) where: Base-Base interactions energy: -222.239 where: short stacking energy: -88.836 Base-Backbone interact. energy: -1.088 local terms energy: -125.496675 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -25.668 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: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -362.552002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.552002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.056108 (E_RNA) where: Base-Base interactions energy: -247.328 where: short stacking energy: -106.615 Base-Backbone interact. energy: -0.156 local terms energy: -118.571554 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -318.662279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.662279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.429954 (E_RNA) where: Base-Base interactions energy: -211.598 where: short stacking energy: -97.644 Base-Backbone interact. energy: -1.120 local terms energy: -108.711674 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -319.641956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.641956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.211466 (E_RNA) where: Base-Base interactions energy: -230.332 where: short stacking energy: -99.635 Base-Backbone interact. energy: -0.848 local terms energy: -89.031222 where: bonds (distance) C4'-P energy: -12.466 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -304.553329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.553329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.737364 (E_RNA) where: Base-Base interactions energy: -199.791 where: short stacking energy: -86.418 Base-Backbone interact. energy: -0.036 local terms energy: -106.910449 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -435.634519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.634519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.494069 (E_RNA) where: Base-Base interactions energy: -289.916 where: short stacking energy: -116.910 Base-Backbone interact. energy: -2.676 local terms energy: -143.902921 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -419.216935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.216935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.507076 (E_RNA) where: Base-Base interactions energy: -282.519 where: short stacking energy: -127.294 Base-Backbone interact. energy: -2.032 local terms energy: -137.955674 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 3.290 (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: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -423.663942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.663942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.397028 (E_RNA) where: Base-Base interactions energy: -300.262 where: short stacking energy: -135.162 Base-Backbone interact. energy: -0.317 local terms energy: -125.818624 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -403.315010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.315010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.079311 (E_RNA) where: Base-Base interactions energy: -286.739 where: short stacking energy: -121.381 Base-Backbone interact. energy: -2.275 local terms energy: -118.065562 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -29.634 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -387.689143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.689143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.000864 (E_RNA) where: Base-Base interactions energy: -259.272 where: short stacking energy: -106.826 Base-Backbone interact. energy: -0.772 local terms energy: -130.956627 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -359.160027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.160027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.444962 (E_RNA) where: Base-Base interactions energy: -237.422 where: short stacking energy: -109.389 Base-Backbone interact. energy: -0.281 local terms energy: -121.741932 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -30.492 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -357.724029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.724029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.509857 (E_RNA) where: Base-Base interactions energy: -249.476 where: short stacking energy: -105.174 Base-Backbone interact. energy: -1.161 local terms energy: -110.872977 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -29.244 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -309.397530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.397530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.947912 (E_RNA) where: Base-Base interactions energy: -204.843 where: short stacking energy: -89.480 Base-Backbone interact. energy: -0.957 local terms energy: -104.147614 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -23.226 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: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -313.746652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.746652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.507028 (E_RNA) where: Base-Base interactions energy: -214.036 where: short stacking energy: -96.349 Base-Backbone interact. energy: -0.452 local terms energy: -100.018807 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -22.048 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -299.020898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.020898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.276140 (E_RNA) where: Base-Base interactions energy: -187.768 where: short stacking energy: -78.365 Base-Backbone interact. energy: -0.537 local terms energy: -112.971608 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -23.482 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: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -440.384172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.384172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.021436 (E_RNA) where: Base-Base interactions energy: -305.641 where: short stacking energy: -121.239 Base-Backbone interact. energy: -0.873 local terms energy: -135.507682 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -33.550 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: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -428.797026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.797026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.317967 (E_RNA) where: Base-Base interactions energy: -292.821 where: short stacking energy: -127.276 Base-Backbone interact. energy: -0.659 local terms energy: -137.837369 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -431.067758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.067758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.397183 (E_RNA) where: Base-Base interactions energy: -301.526 where: short stacking energy: -127.278 Base-Backbone interact. energy: 0.642 local terms energy: -133.513034 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -399.888377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.888377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.769829 (E_RNA) where: Base-Base interactions energy: -270.304 where: short stacking energy: -113.800 Base-Backbone interact. energy: 0.145 local terms energy: -132.610620 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -398.044061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.044061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.705150 (E_RNA) where: Base-Base interactions energy: -274.284 where: short stacking energy: -117.857 Base-Backbone interact. energy: -0.739 local terms energy: -126.682334 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -31.283 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -341.577486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.577486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.095532 (E_RNA) where: Base-Base interactions energy: -229.370 where: short stacking energy: -109.374 Base-Backbone interact. energy: -0.110 local terms energy: -112.616102 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -25.420 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -340.551592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.551592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.242052 (E_RNA) where: Base-Base interactions energy: -227.292 where: short stacking energy: -107.232 Base-Backbone interact. energy: -0.379 local terms energy: -113.570785 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -22.921 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: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -358.458010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.458010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.733489 (E_RNA) where: Base-Base interactions energy: -257.124 where: short stacking energy: -103.828 Base-Backbone interact. energy: 0.572 local terms energy: -103.181310 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -308.426283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.426283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.842463 (E_RNA) where: Base-Base interactions energy: -200.688 where: short stacking energy: -84.430 Base-Backbone interact. energy: -1.143 local terms energy: -108.011453 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -25.323 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: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -294.679903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.679903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.210493 (E_RNA) where: Base-Base interactions energy: -192.187 where: short stacking energy: -85.775 Base-Backbone interact. energy: -0.336 local terms energy: -104.688104 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -18.142 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -442.293657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.293657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.331844 (E_RNA) where: Base-Base interactions energy: -309.814 where: short stacking energy: -117.357 Base-Backbone interact. energy: -2.456 local terms energy: -131.061681 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -441.648543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.648543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.182234 (E_RNA) where: Base-Base interactions energy: -311.113 where: short stacking energy: -121.323 Base-Backbone interact. energy: -0.222 local terms energy: -131.846541 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -409.519759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.519759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.831012 (E_RNA) where: Base-Base interactions energy: -271.228 where: short stacking energy: -118.587 Base-Backbone interact. energy: -1.775 local terms energy: -139.828874 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -398.059403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.059403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.546413 (E_RNA) where: Base-Base interactions energy: -275.783 where: short stacking energy: -113.095 Base-Backbone interact. energy: -0.221 local terms energy: -125.542474 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -29.977 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -396.536765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.536765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.202318 (E_RNA) where: Base-Base interactions energy: -268.989 where: short stacking energy: -106.766 Base-Backbone interact. energy: -0.728 local terms energy: -130.485719 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -352.573009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.573009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.578331 (E_RNA) where: Base-Base interactions energy: -233.094 where: short stacking energy: -101.447 Base-Backbone interact. energy: -1.356 local terms energy: -119.127448 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -347.760815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.760815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.075321 (E_RNA) where: Base-Base interactions energy: -240.451 where: short stacking energy: -102.567 Base-Backbone interact. energy: 0.562 local terms energy: -108.186233 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -25.880 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: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -360.923136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.923136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.616312 (E_RNA) where: Base-Base interactions energy: -245.163 where: short stacking energy: -103.111 Base-Backbone interact. energy: 0.836 local terms energy: -117.289119 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -28.077 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: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -311.145832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.145832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.288490 (E_RNA) where: Base-Base interactions energy: -205.169 where: short stacking energy: -82.136 Base-Backbone interact. energy: -0.426 local terms energy: -106.693611 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -19.256 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -321.789120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.789120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.143669 (E_RNA) where: Base-Base interactions energy: -208.518 where: short stacking energy: -96.721 Base-Backbone interact. energy: 0.110 local terms energy: -113.735731 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -26.940 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: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -448.190952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.190952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.880553 (E_RNA) where: Base-Base interactions energy: -317.808 where: short stacking energy: -117.645 Base-Backbone interact. energy: 1.386 local terms energy: -132.458673 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -438.875638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.875638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.716472 (E_RNA) where: Base-Base interactions energy: -303.925 where: short stacking energy: -123.934 Base-Backbone interact. energy: 1.058 local terms energy: -136.850194 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -415.871013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.871013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.211031 (E_RNA) where: Base-Base interactions energy: -280.366 where: short stacking energy: -120.330 Base-Backbone interact. energy: -1.527 local terms energy: -138.318037 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -401.259468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.259468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.671303 (E_RNA) where: Base-Base interactions energy: -280.340 where: short stacking energy: -132.565 Base-Backbone interact. energy: 0.486 local terms energy: -124.817348 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -399.401754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.401754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.699698 (E_RNA) where: Base-Base interactions energy: -271.187 where: short stacking energy: -117.535 Base-Backbone interact. energy: -0.181 local terms energy: -128.331941 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -329.519839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.519839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.735793 (E_RNA) where: Base-Base interactions energy: -222.625 where: short stacking energy: -98.889 Base-Backbone interact. energy: -0.098 local terms energy: -108.013589 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -373.386104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.386104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.742537 (E_RNA) where: Base-Base interactions energy: -262.394 where: short stacking energy: -108.056 Base-Backbone interact. energy: -0.201 local terms energy: -114.147999 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -334.542870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.542870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.143690 (E_RNA) where: Base-Base interactions energy: -237.475 where: short stacking energy: -123.385 Base-Backbone interact. energy: 1.073 local terms energy: -98.741117 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -293.634489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.634489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.687661 (E_RNA) where: Base-Base interactions energy: -190.714 where: short stacking energy: -81.206 Base-Backbone interact. energy: -0.023 local terms energy: -104.950816 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -16.376 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -324.932515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.932515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.861018 (E_RNA) where: Base-Base interactions energy: -219.936 where: short stacking energy: -96.519 Base-Backbone interact. energy: -1.171 local terms energy: -104.754257 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -22.477 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -442.205850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.205850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.977171 (E_RNA) where: Base-Base interactions energy: -300.164 where: short stacking energy: -120.092 Base-Backbone interact. energy: -0.216 local terms energy: -142.596718 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -419.212372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.212372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.557606 (E_RNA) where: Base-Base interactions energy: -289.980 where: short stacking energy: -123.980 Base-Backbone interact. energy: 0.333 local terms energy: -132.910355 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -441.446445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.446445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.545270 (E_RNA) where: Base-Base interactions energy: -304.169 where: short stacking energy: -122.564 Base-Backbone interact. energy: -0.129 local terms energy: -138.247961 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -33.974 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: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -397.694509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.694509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.597527 (E_RNA) where: Base-Base interactions energy: -273.165 where: short stacking energy: -114.186 Base-Backbone interact. energy: 0.569 local terms energy: -129.001681 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -28.722 Dist. restrs. and SS energy: 3.903 (S_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: 119 Temperature: 1.100000 Total energy: -399.655971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.655971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.202453 (E_RNA) where: Base-Base interactions energy: -274.629 where: short stacking energy: -108.927 Base-Backbone interact. energy: 1.069 local terms energy: -126.642376 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -32.322 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -389.880408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.880408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.532919 (E_RNA) where: Base-Base interactions energy: -279.312 where: short stacking energy: -117.702 Base-Backbone interact. energy: -0.516 local terms energy: -110.704895 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -340.740368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.740368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.063472 (E_RNA) where: Base-Base interactions energy: -225.902 where: short stacking energy: -104.320 Base-Backbone interact. energy: -0.599 local terms energy: -117.562567 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: 3.323 (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: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -330.245911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.245911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.123670 (E_RNA) where: Base-Base interactions energy: -209.935 where: short stacking energy: -85.498 Base-Backbone interact. energy: -0.643 local terms energy: -120.546461 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -30.337 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -316.599707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.599707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.225333 (E_RNA) where: Base-Base interactions energy: -205.410 where: short stacking energy: -93.488 Base-Backbone interact. energy: -1.676 local terms energy: -112.139209 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -25.918 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -315.215989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.215989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.598357 (E_RNA) where: Base-Base interactions energy: -212.078 where: short stacking energy: -102.979 Base-Backbone interact. energy: -1.929 local terms energy: -102.591602 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -442.277374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.277374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.755941 (E_RNA) where: Base-Base interactions energy: -304.459 where: short stacking energy: -119.100 Base-Backbone interact. energy: 0.232 local terms energy: -139.528984 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -427.629540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.629540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.534990 (E_RNA) where: Base-Base interactions energy: -289.480 where: short stacking energy: -123.074 Base-Backbone interact. energy: -2.482 local terms energy: -136.572560 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -436.081758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.081758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.136661 (E_RNA) where: Base-Base interactions energy: -295.822 where: short stacking energy: -117.151 Base-Backbone interact. energy: -0.229 local terms energy: -141.086091 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -395.498889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.498889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.313839 (E_RNA) where: Base-Base interactions energy: -272.331 where: short stacking energy: -124.866 Base-Backbone interact. energy: -0.361 local terms energy: -125.621517 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -384.548881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.548881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.051464 (E_RNA) where: Base-Base interactions energy: -268.020 where: short stacking energy: -113.849 Base-Backbone interact. energy: 1.386 local terms energy: -118.417721 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -30.821 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -378.172328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.172328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.115900 (E_RNA) where: Base-Base interactions energy: -259.484 where: short stacking energy: -105.532 Base-Backbone interact. energy: -0.199 local terms energy: -119.431970 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -351.899904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.899904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.016264 (E_RNA) where: Base-Base interactions energy: -222.769 where: short stacking energy: -105.612 Base-Backbone interact. energy: -2.279 local terms energy: -126.967808 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -27.697 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: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -338.835241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.835241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.571265 (E_RNA) where: Base-Base interactions energy: -233.770 where: short stacking energy: -103.038 Base-Backbone interact. energy: -0.289 local terms energy: -105.512837 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -22.949 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: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -312.361798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.361798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.755009 (E_RNA) where: Base-Base interactions energy: -205.028 where: short stacking energy: -86.538 Base-Backbone interact. energy: -2.844 local terms energy: -104.882802 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -291.499097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.499097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.902028 (E_RNA) where: Base-Base interactions energy: -188.034 where: short stacking energy: -76.310 Base-Backbone interact. energy: -0.387 local terms energy: -103.481189 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -10.795 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -20.588 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -436.988484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.988484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.999239 (E_RNA) where: Base-Base interactions energy: -305.888 where: short stacking energy: -120.681 Base-Backbone interact. energy: -0.486 local terms energy: -131.625394 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -433.649958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.649958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.202997 (E_RNA) where: Base-Base interactions energy: -305.597 where: short stacking energy: -121.053 Base-Backbone interact. energy: -0.233 local terms energy: -128.373209 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -32.594 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -403.289540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.289540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.542265 (E_RNA) where: Base-Base interactions energy: -271.977 where: short stacking energy: -115.765 Base-Backbone interact. energy: -0.405 local terms energy: -132.160363 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -29.189 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -394.803541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.803541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.697284 (E_RNA) where: Base-Base interactions energy: -276.674 where: short stacking energy: -106.867 Base-Backbone interact. energy: -0.234 local terms energy: -118.788863 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -398.786805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.786805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.572492 (E_RNA) where: Base-Base interactions energy: -269.883 where: short stacking energy: -112.353 Base-Backbone interact. energy: -1.191 local terms energy: -130.498412 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -29.893 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -379.147896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.147896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.709189 (E_RNA) where: Base-Base interactions energy: -262.214 where: short stacking energy: -113.812 Base-Backbone interact. energy: -0.503 local terms energy: -119.992400 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -29.475 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -342.169189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.169189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.512204 (E_RNA) where: Base-Base interactions energy: -228.419 where: short stacking energy: -97.348 Base-Backbone interact. energy: -1.910 local terms energy: -112.183506 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -23.249 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: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -308.778538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.778538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.765618 (E_RNA) where: Base-Base interactions energy: -197.824 where: short stacking energy: -84.848 Base-Backbone interact. energy: -0.613 local terms energy: -112.327982 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -21.303 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: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -333.921117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.921117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.136343 (E_RNA) where: Base-Base interactions energy: -223.625 where: short stacking energy: -97.731 Base-Backbone interact. energy: 0.427 local terms energy: -110.938436 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -24.362 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: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -296.169877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.169877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.421426 (E_RNA) where: Base-Base interactions energy: -198.772 where: short stacking energy: -83.775 Base-Backbone interact. energy: -1.606 local terms energy: -97.044137 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -438.939440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.939440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.738183 (E_RNA) where: Base-Base interactions energy: -309.047 where: short stacking energy: -116.414 Base-Backbone interact. energy: -0.549 local terms energy: -130.141998 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -28.701 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -439.165993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.165993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.230148 (E_RNA) where: Base-Base interactions energy: -304.673 where: short stacking energy: -128.387 Base-Backbone interact. energy: -1.011 local terms energy: -134.546493 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -406.543716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.543716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.645256 (E_RNA) where: Base-Base interactions energy: -282.387 where: short stacking energy: -117.392 Base-Backbone interact. energy: -1.455 local terms energy: -126.803207 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -394.213063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.213063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.370534 (E_RNA) where: Base-Base interactions energy: -266.567 where: short stacking energy: -115.467 Base-Backbone interact. energy: -0.160 local terms energy: -128.642971 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -400.129335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.129335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.273786 (E_RNA) where: Base-Base interactions energy: -278.309 where: short stacking energy: -117.708 Base-Backbone interact. energy: -2.257 local terms energy: -123.707278 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -372.887142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.887142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.120846 (E_RNA) where: Base-Base interactions energy: -266.031 where: short stacking energy: -111.600 Base-Backbone interact. energy: -1.189 local terms energy: -108.900877 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -341.206382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.206382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.125990 (E_RNA) where: Base-Base interactions energy: -229.173 where: short stacking energy: -103.386 Base-Backbone interact. energy: -1.286 local terms energy: -111.666815 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -334.403130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.403130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.729697 (E_RNA) where: Base-Base interactions energy: -219.383 where: short stacking energy: -101.021 Base-Backbone interact. energy: -0.052 local terms energy: -115.294525 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -22.444 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -312.846223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.846223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.073473 (E_RNA) where: Base-Base interactions energy: -209.772 where: short stacking energy: -90.158 Base-Backbone interact. energy: 0.289 local terms energy: -105.590037 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -308.191285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.191285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.899353 (E_RNA) where: Base-Base interactions energy: -202.581 where: short stacking energy: -88.773 Base-Backbone interact. energy: 2.375 local terms energy: -109.692633 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -25.410 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -442.179932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.179932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.976058 (E_RNA) where: Base-Base interactions energy: -301.056 where: short stacking energy: -115.668 Base-Backbone interact. energy: -0.347 local terms energy: -141.573034 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -421.748396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.748396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.309292 (E_RNA) where: Base-Base interactions energy: -276.212 where: short stacking energy: -118.151 Base-Backbone interact. energy: -1.305 local terms energy: -145.791693 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -38.674 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: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -399.858308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.858308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.834753 (E_RNA) where: Base-Base interactions energy: -272.791 where: short stacking energy: -107.256 Base-Backbone interact. energy: -0.584 local terms energy: -129.459374 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -422.444778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.444778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.729530 (E_RNA) where: Base-Base interactions energy: -282.467 where: short stacking energy: -123.641 Base-Backbone interact. energy: -0.402 local terms energy: -141.860040 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -36.990 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: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -406.202690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.202690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.536525 (E_RNA) where: Base-Base interactions energy: -273.001 where: short stacking energy: -113.558 Base-Backbone interact. energy: 0.536 local terms energy: -135.070765 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -33.923 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -384.030146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.030146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.677893 (E_RNA) where: Base-Base interactions energy: -266.296 where: short stacking energy: -95.941 Base-Backbone interact. energy: -1.821 local terms energy: -116.560554 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -372.375039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.375039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.387074 (E_RNA) where: Base-Base interactions energy: -260.459 where: short stacking energy: -107.001 Base-Backbone interact. energy: 0.596 local terms energy: -112.524092 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -35.313 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: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -334.698125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.698125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.210209 (E_RNA) where: Base-Base interactions energy: -225.632 where: short stacking energy: -100.043 Base-Backbone interact. energy: -0.217 local terms energy: -109.361078 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -27.194 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: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -327.666773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.666773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.516265 (E_RNA) where: Base-Base interactions energy: -222.617 where: short stacking energy: -105.689 Base-Backbone interact. energy: 1.735 local terms energy: -107.634777 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -306.252595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.252595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.133162 (E_RNA) where: Base-Base interactions energy: -205.340 where: short stacking energy: -88.236 Base-Backbone interact. energy: 2.714 local terms energy: -104.507562 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -26.428 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -445.813197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.813197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.064595 (E_RNA) where: Base-Base interactions energy: -310.717 where: short stacking energy: -117.651 Base-Backbone interact. energy: -2.268 local terms energy: -134.079059 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -35.745 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: 124 Temperature: 0.950000 Total energy: -436.732057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.732057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.824294 (E_RNA) where: Base-Base interactions energy: -310.650 where: short stacking energy: -121.826 Base-Backbone interact. energy: -0.120 local terms energy: -127.054264 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -406.247260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.247260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.203523 (E_RNA) where: Base-Base interactions energy: -281.420 where: short stacking energy: -123.382 Base-Backbone interact. energy: -0.504 local terms energy: -128.279404 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -31.352 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -403.068492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.068492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.766386 (E_RNA) where: Base-Base interactions energy: -269.106 where: short stacking energy: -119.750 Base-Backbone interact. energy: -0.027 local terms energy: -137.633216 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -394.586973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.586973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.999548 (E_RNA) where: Base-Base interactions energy: -272.846 where: short stacking energy: -113.604 Base-Backbone interact. energy: -0.821 local terms energy: -121.332731 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -384.494539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.494539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.027262 (E_RNA) where: Base-Base interactions energy: -261.849 where: short stacking energy: -115.214 Base-Backbone interact. energy: -1.446 local terms energy: -123.732441 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -320.468007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.468007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.615289 (E_RNA) where: Base-Base interactions energy: -223.989 where: short stacking energy: -100.408 Base-Backbone interact. energy: -0.025 local terms energy: -97.601880 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -21.726 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: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -349.575953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.575953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.217469 (E_RNA) where: Base-Base interactions energy: -245.548 where: short stacking energy: -94.475 Base-Backbone interact. energy: 0.524 local terms energy: -105.192936 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -26.055 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: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -339.656855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.656855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.133633 (E_RNA) where: Base-Base interactions energy: -226.517 where: short stacking energy: -107.209 Base-Backbone interact. energy: -0.487 local terms energy: -114.129534 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -31.430 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -308.358247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.358247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.871685 (E_RNA) where: Base-Base interactions energy: -200.427 where: short stacking energy: -89.723 Base-Backbone interact. energy: -0.912 local terms energy: -108.532926 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -28.052 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -449.321889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.321889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.649992 (E_RNA) where: Base-Base interactions energy: -305.001 where: short stacking energy: -123.243 Base-Backbone interact. energy: -1.239 local terms energy: -144.409847 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -431.277661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.277661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.666823 (E_RNA) where: Base-Base interactions energy: -290.374 where: short stacking energy: -122.788 Base-Backbone interact. energy: -0.676 local terms energy: -140.616744 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -414.560848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.560848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.102063 (E_RNA) where: Base-Base interactions energy: -276.224 where: short stacking energy: -122.593 Base-Backbone interact. energy: -1.176 local terms energy: -139.701982 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -410.196880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.196880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.218798 (E_RNA) where: Base-Base interactions energy: -280.342 where: short stacking energy: -122.223 Base-Backbone interact. energy: -0.869 local terms energy: -133.008334 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -387.497352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.497352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.801158 (E_RNA) where: Base-Base interactions energy: -264.914 where: short stacking energy: -116.167 Base-Backbone interact. energy: -0.442 local terms energy: -125.445447 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -396.304058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.304058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.873979 (E_RNA) where: Base-Base interactions energy: -273.451 where: short stacking energy: -103.056 Base-Backbone interact. energy: -1.091 local terms energy: -122.332122 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -322.921226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.921226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.689948 (E_RNA) where: Base-Base interactions energy: -207.777 where: short stacking energy: -88.365 Base-Backbone interact. energy: -1.511 local terms energy: -115.402530 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -24.309 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -344.057408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.057408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.568302 (E_RNA) where: Base-Base interactions energy: -224.162 where: short stacking energy: -99.317 Base-Backbone interact. energy: -1.429 local terms energy: -118.977007 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -29.738 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: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -316.191318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.191318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.854909 (E_RNA) where: Base-Base interactions energy: -215.475 where: short stacking energy: -98.019 Base-Backbone interact. energy: 0.622 local terms energy: -102.002254 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -25.164 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -309.296778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.296778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.355784 (E_RNA) where: Base-Base interactions energy: -214.456 where: short stacking energy: -91.016 Base-Backbone interact. energy: -0.688 local terms energy: -99.211423 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -22.421 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -443.352366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.352366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.796643 (E_RNA) where: Base-Base interactions energy: -310.762 where: short stacking energy: -124.112 Base-Backbone interact. energy: -1.502 local terms energy: -131.532257 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -31.485 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -433.204975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.204975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.890055 (E_RNA) where: Base-Base interactions energy: -297.898 where: short stacking energy: -122.749 Base-Backbone interact. energy: 0.840 local terms energy: -136.832464 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -411.621334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.621334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.226491 (E_RNA) where: Base-Base interactions energy: -286.595 where: short stacking energy: -126.319 Base-Backbone interact. energy: -0.696 local terms energy: -127.936103 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -405.237181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.237181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.108285 (E_RNA) where: Base-Base interactions energy: -274.007 where: short stacking energy: -116.391 Base-Backbone interact. energy: -0.435 local terms energy: -133.666201 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -33.219 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -391.835027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.835027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.808412 (E_RNA) where: Base-Base interactions energy: -270.385 where: short stacking energy: -118.251 Base-Backbone interact. energy: -0.002 local terms energy: -125.421957 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -387.231223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.231223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.010643 (E_RNA) where: Base-Base interactions energy: -261.794 where: short stacking energy: -114.431 Base-Backbone interact. energy: -1.728 local terms energy: -127.488277 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 3.779 (S_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: 126 Temperature: 1.200000 Total energy: -356.249128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.249128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.288237 (E_RNA) where: Base-Base interactions energy: -241.474 where: short stacking energy: -111.208 Base-Backbone interact. energy: -0.995 local terms energy: -114.819319 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -26.458 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: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -334.185706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.185706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.849957 (E_RNA) where: Base-Base interactions energy: -208.468 where: short stacking energy: -85.953 Base-Backbone interact. energy: -0.592 local terms energy: -126.789991 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -27.742 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -334.151956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.151956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.275016 (E_RNA) where: Base-Base interactions energy: -216.639 where: short stacking energy: -94.579 Base-Backbone interact. energy: -0.402 local terms energy: -117.233387 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -34.054 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: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -324.827660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.827660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.772403 (E_RNA) where: Base-Base interactions energy: -204.774 where: short stacking energy: -93.282 Base-Backbone interact. energy: -0.432 local terms energy: -121.566668 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -441.126269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.126269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.463895 (E_RNA) where: Base-Base interactions energy: -306.278 where: short stacking energy: -116.074 Base-Backbone interact. energy: 0.032 local terms energy: -135.217940 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -414.860261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.860261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.538823 (E_RNA) where: Base-Base interactions energy: -272.391 where: short stacking energy: -126.486 Base-Backbone interact. energy: -0.614 local terms energy: -144.533725 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -426.334140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.334140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.222776 (E_RNA) where: Base-Base interactions energy: -295.103 where: short stacking energy: -111.112 Base-Backbone interact. energy: -0.254 local terms energy: -131.865912 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -413.155754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.155754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.033727 (E_RNA) where: Base-Base interactions energy: -288.760 where: short stacking energy: -113.823 Base-Backbone interact. energy: -0.239 local terms energy: -127.033986 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -386.759773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.759773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.373425 (E_RNA) where: Base-Base interactions energy: -263.733 where: short stacking energy: -111.768 Base-Backbone interact. energy: -1.283 local terms energy: -125.358176 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -31.934 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -396.870816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.870816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.368584 (E_RNA) where: Base-Base interactions energy: -278.171 where: short stacking energy: -120.830 Base-Backbone interact. energy: -1.243 local terms energy: -120.955095 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -356.647924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.647924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.657321 (E_RNA) where: Base-Base interactions energy: -236.744 where: short stacking energy: -107.360 Base-Backbone interact. energy: -0.446 local terms energy: -120.466762 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -329.814259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.814259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.373269 (E_RNA) where: Base-Base interactions energy: -228.317 where: short stacking energy: -97.282 Base-Backbone interact. energy: -0.072 local terms energy: -101.984160 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -20.460 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: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -352.139834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.139834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.406902 (E_RNA) where: Base-Base interactions energy: -248.873 where: short stacking energy: -112.780 Base-Backbone interact. energy: -0.163 local terms energy: -107.370373 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -28.374 Dist. restrs. and SS energy: 4.267 (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: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -300.093220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.093220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.769554 (E_RNA) where: Base-Base interactions energy: -184.605 where: short stacking energy: -82.645 Base-Backbone interact. energy: 0.300 local terms energy: -116.463748 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -30.972 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -442.309867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.309867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.166824 (E_RNA) where: Base-Base interactions energy: -307.374 where: short stacking energy: -123.038 Base-Backbone interact. energy: -1.149 local terms energy: -134.644069 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -425.579225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.579225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.547386 (E_RNA) where: Base-Base interactions energy: -289.492 where: short stacking energy: -125.359 Base-Backbone interact. energy: -0.643 local terms energy: -138.412251 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 2.968 (S_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: 128 Temperature: 1.000000 Total energy: -418.154409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.154409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.715180 (E_RNA) where: Base-Base interactions energy: -283.912 where: short stacking energy: -125.080 Base-Backbone interact. energy: -0.096 local terms energy: -137.707281 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -412.227594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.227594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.203596 (E_RNA) where: Base-Base interactions energy: -277.665 where: short stacking energy: -117.211 Base-Backbone interact. energy: 1.585 local terms energy: -137.123299 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -37.188 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: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -397.700301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.700301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.449886 (E_RNA) where: Base-Base interactions energy: -273.563 where: short stacking energy: -116.438 Base-Backbone interact. energy: -0.130 local terms energy: -127.757246 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -394.567772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.567772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.255071 (E_RNA) where: Base-Base interactions energy: -268.359 where: short stacking energy: -124.682 Base-Backbone interact. energy: -0.587 local terms energy: -129.309188 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -322.246183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.246183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.011857 (E_RNA) where: Base-Base interactions energy: -218.784 where: short stacking energy: -91.211 Base-Backbone interact. energy: -0.266 local terms energy: -104.962359 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -19.466 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -343.815055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.815055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.174343 (E_RNA) where: Base-Base interactions energy: -229.197 where: short stacking energy: -100.102 Base-Backbone interact. energy: 1.396 local terms energy: -116.373274 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -26.550 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: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -350.989041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.989041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.180783 (E_RNA) where: Base-Base interactions energy: -253.850 where: short stacking energy: -102.390 Base-Backbone interact. energy: 0.321 local terms energy: -100.651508 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -307.714984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.714984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.077824 (E_RNA) where: Base-Base interactions energy: -201.738 where: short stacking energy: -82.628 Base-Backbone interact. energy: -0.253 local terms energy: -107.086334 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -21.393 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -442.123034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.123034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.559448 (E_RNA) where: Base-Base interactions energy: -309.819 where: short stacking energy: -113.866 Base-Backbone interact. energy: -0.456 local terms energy: -132.284171 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -33.378 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: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -413.402922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.402922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.757662 (E_RNA) where: Base-Base interactions energy: -288.414 where: short stacking energy: -128.385 Base-Backbone interact. energy: -0.324 local terms energy: -128.019687 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -411.786301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.786301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.959350 (E_RNA) where: Base-Base interactions energy: -283.998 where: short stacking energy: -122.050 Base-Backbone interact. energy: -0.244 local terms energy: -130.716734 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -412.291597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.291597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.627626 (E_RNA) where: Base-Base interactions energy: -272.262 where: short stacking energy: -114.275 Base-Backbone interact. energy: -2.802 local terms energy: -137.563726 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -31.515 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: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -382.021939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.021939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.677089 (E_RNA) where: Base-Base interactions energy: -265.564 where: short stacking energy: -105.195 Base-Backbone interact. energy: -0.941 local terms energy: -117.172034 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -332.293171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.293171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.630893 (E_RNA) where: Base-Base interactions energy: -225.998 where: short stacking energy: -90.368 Base-Backbone interact. energy: -0.861 local terms energy: -105.772005 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -5.096 tors. eta vs tors. theta energy: -24.628 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: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -385.217283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.217283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.785504 (E_RNA) where: Base-Base interactions energy: -263.759 where: short stacking energy: -122.490 Base-Backbone interact. energy: 0.036 local terms energy: -124.063292 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -30.564 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -363.637208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.637208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.732816 (E_RNA) where: Base-Base interactions energy: -252.373 where: short stacking energy: -106.130 Base-Backbone interact. energy: -1.759 local terms energy: -112.601027 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -319.468306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.468306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.260464 (E_RNA) where: Base-Base interactions energy: -209.344 where: short stacking energy: -99.053 Base-Backbone interact. energy: -1.105 local terms energy: -110.811747 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -31.129 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -292.176016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.176016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.577781 (E_RNA) where: Base-Base interactions energy: -188.410 where: short stacking energy: -88.248 Base-Backbone interact. energy: -0.427 local terms energy: -106.740732 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: 3.402 (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: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -427.383973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.383973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.123150 (E_RNA) where: Base-Base interactions energy: -290.113 where: short stacking energy: -132.737 Base-Backbone interact. energy: -0.559 local terms energy: -140.451361 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -428.603688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.603688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.149814 (E_RNA) where: Base-Base interactions energy: -300.640 where: short stacking energy: -117.985 Base-Backbone interact. energy: -0.353 local terms energy: -128.156790 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -31.655 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -415.312378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.312378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.631890 (E_RNA) where: Base-Base interactions energy: -282.816 where: short stacking energy: -125.312 Base-Backbone interact. energy: -2.281 local terms energy: -134.534924 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 4.320 (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: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -408.388211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.388211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.581360 (E_RNA) where: Base-Base interactions energy: -286.462 where: short stacking energy: -121.146 Base-Backbone interact. energy: -0.290 local terms energy: -122.829055 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -358.718251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.718251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.277651 (E_RNA) where: Base-Base interactions energy: -242.378 where: short stacking energy: -115.749 Base-Backbone interact. energy: -0.220 local terms energy: -117.679446 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -27.819 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -380.214542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.214542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.295190 (E_RNA) where: Base-Base interactions energy: -276.602 where: short stacking energy: -97.316 Base-Backbone interact. energy: -2.595 local terms energy: -102.098107 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -19.248 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: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -375.659895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.659895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.464853 (E_RNA) where: Base-Base interactions energy: -254.483 where: short stacking energy: -107.902 Base-Backbone interact. energy: -0.327 local terms energy: -123.655272 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 2.805 (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: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -356.850308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.850308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.654529 (E_RNA) where: Base-Base interactions energy: -246.012 where: short stacking energy: -103.943 Base-Backbone interact. energy: -0.583 local terms energy: -111.060200 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -31.269 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: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -308.048917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.048917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.056366 (E_RNA) where: Base-Base interactions energy: -202.868 where: short stacking energy: -98.234 Base-Backbone interact. energy: 0.008 local terms energy: -106.196418 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -25.340 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -311.522321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.522321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.278463 (E_RNA) where: Base-Base interactions energy: -205.461 where: short stacking energy: -96.102 Base-Backbone interact. energy: -0.224 local terms energy: -107.593849 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -28.203 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -423.288123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.288123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.124604 (E_RNA) where: Base-Base interactions energy: -289.013 where: short stacking energy: -120.961 Base-Backbone interact. energy: -0.601 local terms energy: -137.509950 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -33.584 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: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -428.448982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.448982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.666461 (E_RNA) where: Base-Base interactions energy: -289.301 where: short stacking energy: -124.624 Base-Backbone interact. energy: -1.821 local terms energy: -140.544202 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -413.124123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.124123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.038954 (E_RNA) where: Base-Base interactions energy: -294.371 where: short stacking energy: -123.426 Base-Backbone interact. energy: -0.873 local terms energy: -118.794639 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -416.598240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.598240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.404577 (E_RNA) where: Base-Base interactions energy: -281.546 where: short stacking energy: -119.547 Base-Backbone interact. energy: -0.320 local terms energy: -135.538998 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -36.662 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: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -372.515772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.515772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.463495 (E_RNA) where: Base-Base interactions energy: -244.351 where: short stacking energy: -112.870 Base-Backbone interact. energy: -0.873 local terms energy: -128.239161 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -29.094 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -400.707050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.707050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.017922 (E_RNA) where: Base-Base interactions energy: -277.446 where: short stacking energy: -107.656 Base-Backbone interact. energy: -1.076 local terms energy: -123.495712 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -29.075 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -379.078225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.078225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.660850 (E_RNA) where: Base-Base interactions energy: -261.402 where: short stacking energy: -108.484 Base-Backbone interact. energy: 0.364 local terms energy: -119.622252 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -350.908476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.908476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.841477 (E_RNA) where: Base-Base interactions energy: -240.846 where: short stacking energy: -94.155 Base-Backbone interact. energy: -0.455 local terms energy: -110.540388 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -28.321 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: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -325.017657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.017657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.996312 (E_RNA) where: Base-Base interactions energy: -209.278 where: short stacking energy: -99.047 Base-Backbone interact. energy: -0.049 local terms energy: -116.669788 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -33.497 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: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -308.201878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.201878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.058640 (E_RNA) where: Base-Base interactions energy: -205.740 where: short stacking energy: -95.817 Base-Backbone interact. energy: -0.267 local terms energy: -103.051624 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -22.246 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: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -417.924417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.924417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.839121 (E_RNA) where: Base-Base interactions energy: -289.867 where: short stacking energy: -118.121 Base-Backbone interact. energy: -0.455 local terms energy: -131.517012 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -425.587758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.587758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.943494 (E_RNA) where: Base-Base interactions energy: -296.946 where: short stacking energy: -124.551 Base-Backbone interact. energy: -0.117 local terms energy: -130.881249 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -37.833 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: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -418.039021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.039021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.790774 (E_RNA) where: Base-Base interactions energy: -284.592 where: short stacking energy: -123.007 Base-Backbone interact. energy: -1.507 local terms energy: -132.691195 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -407.639443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.639443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.953049 (E_RNA) where: Base-Base interactions energy: -275.838 where: short stacking energy: -112.026 Base-Backbone interact. energy: -0.135 local terms energy: -131.979997 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -31.121 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: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -383.746482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.746482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.203925 (E_RNA) where: Base-Base interactions energy: -259.910 where: short stacking energy: -113.349 Base-Backbone interact. energy: -1.983 local terms energy: -122.310355 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -30.216 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: 132 Temperature: 1.150000 Total energy: -341.142650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.142650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.835749 (E_RNA) where: Base-Base interactions energy: -220.828 where: short stacking energy: -106.327 Base-Backbone interact. energy: -0.296 local terms energy: -120.711883 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -374.758600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.758600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.598185 (E_RNA) where: Base-Base interactions energy: -244.698 where: short stacking energy: -107.248 Base-Backbone interact. energy: -0.850 local terms energy: -132.050555 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -356.084540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.084540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.177124 (E_RNA) where: Base-Base interactions energy: -244.165 where: short stacking energy: -93.517 Base-Backbone interact. energy: -0.628 local terms energy: -112.383967 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -30.572 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -318.526052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.526052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.905508 (E_RNA) where: Base-Base interactions energy: -206.648 where: short stacking energy: -86.154 Base-Backbone interact. energy: -1.994 local terms energy: -110.263753 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -25.134 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: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -289.951966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.951966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.486724 (E_RNA) where: Base-Base interactions energy: -192.374 where: short stacking energy: -88.576 Base-Backbone interact. energy: -0.475 local terms energy: -98.638597 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -18.504 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -434.456792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.456792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.530299 (E_RNA) where: Base-Base interactions energy: -305.086 where: short stacking energy: -134.615 Base-Backbone interact. energy: -0.600 local terms energy: -131.844418 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -424.772584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.772584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.034829 (E_RNA) where: Base-Base interactions energy: -293.402 where: short stacking energy: -107.108 Base-Backbone interact. energy: -2.063 local terms energy: -130.569819 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -418.799567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.799567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.008160 (E_RNA) where: Base-Base interactions energy: -299.463 where: short stacking energy: -127.234 Base-Backbone interact. energy: -0.249 local terms energy: -122.296559 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 3.209 (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: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -411.688168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.688168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.000822 (E_RNA) where: Base-Base interactions energy: -276.594 where: short stacking energy: -113.792 Base-Backbone interact. energy: -0.133 local terms energy: -135.274702 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -385.932723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.932723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.347776 (E_RNA) where: Base-Base interactions energy: -267.814 where: short stacking energy: -104.680 Base-Backbone interact. energy: -0.196 local terms energy: -119.337249 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -397.843973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.843973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.941739 (E_RNA) where: Base-Base interactions energy: -280.213 where: short stacking energy: -114.742 Base-Backbone interact. energy: -1.866 local terms energy: -118.863020 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 3.098 (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: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -347.188837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.188837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.804879 (E_RNA) where: Base-Base interactions energy: -219.504 where: short stacking energy: -96.009 Base-Backbone interact. energy: -0.282 local terms energy: -128.018461 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -27.847 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: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -379.058086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.058086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.686086 (E_RNA) where: Base-Base interactions energy: -258.454 where: short stacking energy: -111.345 Base-Backbone interact. energy: -0.282 local terms energy: -124.950310 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -309.713985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.713985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.778887 (E_RNA) where: Base-Base interactions energy: -198.363 where: short stacking energy: -85.536 Base-Backbone interact. energy: -1.982 local terms energy: -112.433328 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -304.839623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.839623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.206245 (E_RNA) where: Base-Base interactions energy: -197.245 where: short stacking energy: -80.986 Base-Backbone interact. energy: -0.632 local terms energy: -108.329829 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -425.872249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.872249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.740421 (E_RNA) where: Base-Base interactions energy: -282.443 where: short stacking energy: -122.024 Base-Backbone interact. energy: -1.795 local terms energy: -145.502011 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -413.660910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.660910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.100575 (E_RNA) where: Base-Base interactions energy: -271.299 where: short stacking energy: -115.104 Base-Backbone interact. energy: -3.194 local terms energy: -139.607903 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -33.220 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: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -406.398943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.398943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.935699 (E_RNA) where: Base-Base interactions energy: -273.763 where: short stacking energy: -126.463 Base-Backbone interact. energy: -0.181 local terms energy: -135.991728 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -393.086446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.086446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.037303 (E_RNA) where: Base-Base interactions energy: -264.302 where: short stacking energy: -111.100 Base-Backbone interact. energy: -0.219 local terms energy: -129.517211 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -28.297 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: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -397.859105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.859105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.108461 (E_RNA) where: Base-Base interactions energy: -274.615 where: short stacking energy: -115.446 Base-Backbone interact. energy: -1.280 local terms energy: -125.213301 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -377.638680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.638680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.617166 (E_RNA) where: Base-Base interactions energy: -259.384 where: short stacking energy: -106.581 Base-Backbone interact. energy: -0.912 local terms energy: -118.321661 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -371.710912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.710912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.172414 (E_RNA) where: Base-Base interactions energy: -255.302 where: short stacking energy: -111.925 Base-Backbone interact. energy: -0.380 local terms energy: -119.489938 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -28.402 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -331.712313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.712313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.902738 (E_RNA) where: Base-Base interactions energy: -224.030 where: short stacking energy: -97.697 Base-Backbone interact. energy: 0.945 local terms energy: -108.817755 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -29.109 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: 134 Temperature: 1.300000 Total energy: -307.554947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.554947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.602525 (E_RNA) where: Base-Base interactions energy: -201.706 where: short stacking energy: -71.727 Base-Backbone interact. energy: -1.034 local terms energy: -105.862406 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -18.161 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: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -295.297665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.297665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.189808 (E_RNA) where: Base-Base interactions energy: -192.291 where: short stacking energy: -88.271 Base-Backbone interact. energy: -1.347 local terms energy: -103.551571 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -23.042 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: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -433.292985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.292985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.840828 (E_RNA) where: Base-Base interactions energy: -297.291 where: short stacking energy: -129.368 Base-Backbone interact. energy: -2.075 local terms energy: -137.474744 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -420.745248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.745248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.629699 (E_RNA) where: Base-Base interactions energy: -285.232 where: short stacking energy: -117.770 Base-Backbone interact. energy: -0.378 local terms energy: -138.019323 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -419.069763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.069763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.451558 (E_RNA) where: Base-Base interactions energy: -292.387 where: short stacking energy: -112.456 Base-Backbone interact. energy: -1.683 local terms energy: -126.382209 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -408.031910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.031910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.393709 (E_RNA) where: Base-Base interactions energy: -269.856 where: short stacking energy: -113.775 Base-Backbone interact. energy: -1.206 local terms energy: -138.332227 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -31.661 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: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -402.851043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.851043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.671611 (E_RNA) where: Base-Base interactions energy: -278.030 where: short stacking energy: -118.512 Base-Backbone interact. energy: -0.236 local terms energy: -125.405601 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -385.445590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.445590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.262124 (E_RNA) where: Base-Base interactions energy: -264.256 where: short stacking energy: -112.815 Base-Backbone interact. energy: 0.902 local terms energy: -125.908420 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -399.495304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.495304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.848820 (E_RNA) where: Base-Base interactions energy: -267.572 where: short stacking energy: -118.413 Base-Backbone interact. energy: -0.325 local terms energy: -134.952215 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -327.583729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.583729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.832974 (E_RNA) where: Base-Base interactions energy: -215.224 where: short stacking energy: -97.246 Base-Backbone interact. energy: -0.148 local terms energy: -114.460752 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -344.449787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.449787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.144921 (E_RNA) where: Base-Base interactions energy: -227.166 where: short stacking energy: -104.696 Base-Backbone interact. energy: -0.559 local terms energy: -117.420502 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -26.566 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: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -291.300833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.300833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.848604 (E_RNA) where: Base-Base interactions energy: -190.072 where: short stacking energy: -78.430 Base-Backbone interact. energy: -0.771 local terms energy: -103.005473 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -19.396 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -431.808735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.808735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.036582 (E_RNA) where: Base-Base interactions energy: -288.785 where: short stacking energy: -135.204 Base-Backbone interact. energy: -1.865 local terms energy: -144.386144 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -423.261346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.261346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.983969 (E_RNA) where: Base-Base interactions energy: -290.295 where: short stacking energy: -130.836 Base-Backbone interact. energy: 0.058 local terms energy: -136.746473 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -409.574955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.574955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.438629 (E_RNA) where: Base-Base interactions energy: -281.436 where: short stacking energy: -116.046 Base-Backbone interact. energy: 0.429 local terms energy: -129.432067 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -28.758 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -403.119071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.119071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.652788 (E_RNA) where: Base-Base interactions energy: -277.475 where: short stacking energy: -111.551 Base-Backbone interact. energy: -0.677 local terms energy: -125.500099 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -34.267 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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -374.130095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.130095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.399932 (E_RNA) where: Base-Base interactions energy: -266.311 where: short stacking energy: -100.943 Base-Backbone interact. energy: 0.125 local terms energy: -109.213791 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -395.833265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.833265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.433491 (E_RNA) where: Base-Base interactions energy: -269.500 where: short stacking energy: -117.623 Base-Backbone interact. energy: -0.099 local terms energy: -129.834402 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -379.651609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.651609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.121130 (E_RNA) where: Base-Base interactions energy: -266.163 where: short stacking energy: -100.841 Base-Backbone interact. energy: -0.707 local terms energy: -114.251505 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -330.805437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.805437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.494368 (E_RNA) where: Base-Base interactions energy: -220.010 where: short stacking energy: -97.938 Base-Backbone interact. energy: -0.406 local terms energy: -111.078338 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -295.642537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.642537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.472850 (E_RNA) where: Base-Base interactions energy: -199.153 where: short stacking energy: -90.387 Base-Backbone interact. energy: -0.712 local terms energy: -99.608026 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -302.797225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.797225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.129288 (E_RNA) where: Base-Base interactions energy: -207.513 where: short stacking energy: -89.981 Base-Backbone interact. energy: -1.296 local terms energy: -94.320775 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -20.112 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: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -431.630125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.630125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.697844 (E_RNA) where: Base-Base interactions energy: -282.930 where: short stacking energy: -133.986 Base-Backbone interact. energy: -1.193 local terms energy: -150.574938 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -419.450545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.450545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.253592 (E_RNA) where: Base-Base interactions energy: -288.133 where: short stacking energy: -112.708 Base-Backbone interact. energy: -0.304 local terms energy: -131.816473 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -29.811 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -406.687265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.687265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.264165 (E_RNA) where: Base-Base interactions energy: -273.101 where: short stacking energy: -122.072 Base-Backbone interact. energy: 1.233 local terms energy: -138.395602 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -400.219124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.219124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.026308 (E_RNA) where: Base-Base interactions energy: -290.281 where: short stacking energy: -116.753 Base-Backbone interact. energy: -0.951 local terms energy: -110.794436 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -384.410654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.410654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.854942 (E_RNA) where: Base-Base interactions energy: -266.225 where: short stacking energy: -107.153 Base-Backbone interact. energy: -0.052 local terms energy: -121.577606 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -385.269874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.269874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.573347 (E_RNA) where: Base-Base interactions energy: -260.856 where: short stacking energy: -110.897 Base-Backbone interact. energy: -0.221 local terms energy: -128.495903 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -370.090721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.090721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.516051 (E_RNA) where: Base-Base interactions energy: -256.419 where: short stacking energy: -110.368 Base-Backbone interact. energy: -0.859 local terms energy: -116.237830 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -29.756 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -323.736956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.736956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.646492 (E_RNA) where: Base-Base interactions energy: -204.128 where: short stacking energy: -90.979 Base-Backbone interact. energy: -0.801 local terms energy: -120.717744 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -326.799917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.799917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.599589 (E_RNA) where: Base-Base interactions energy: -220.498 where: short stacking energy: -98.998 Base-Backbone interact. energy: -0.649 local terms energy: -106.452174 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -24.396 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -300.118662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.118662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.971746 (E_RNA) where: Base-Base interactions energy: -184.590 where: short stacking energy: -91.859 Base-Backbone interact. energy: -0.959 local terms energy: -116.422729 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -23.694 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: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -427.279539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.279539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.165789 (E_RNA) where: Base-Base interactions energy: -290.345 where: short stacking energy: -130.605 Base-Backbone interact. energy: -1.874 local terms energy: -138.946612 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -419.168607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.168607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.800829 (E_RNA) where: Base-Base interactions energy: -307.635 where: short stacking energy: -110.950 Base-Backbone interact. energy: 0.081 local terms energy: -112.246406 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -28.216 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -430.311470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.311470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.966919 (E_RNA) where: Base-Base interactions energy: -296.490 where: short stacking energy: -103.429 Base-Backbone interact. energy: -0.976 local terms energy: -133.501256 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -400.770053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.770053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.993545 (E_RNA) where: Base-Base interactions energy: -275.606 where: short stacking energy: -115.153 Base-Backbone interact. energy: 0.294 local terms energy: -128.681080 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 3.223 (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: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -394.736407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.736407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.761750 (E_RNA) where: Base-Base interactions energy: -274.455 where: short stacking energy: -114.859 Base-Backbone interact. energy: -0.069 local terms energy: -123.237672 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -28.352 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -384.978887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.978887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.982335 (E_RNA) where: Base-Base interactions energy: -266.930 where: short stacking energy: -106.305 Base-Backbone interact. energy: -0.326 local terms energy: -121.726631 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -29.789 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -380.334839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.334839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.283877 (E_RNA) where: Base-Base interactions energy: -268.927 where: short stacking energy: -119.275 Base-Backbone interact. energy: 0.024 local terms energy: -115.381332 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -340.919965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.919965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.666365 (E_RNA) where: Base-Base interactions energy: -228.256 where: short stacking energy: -105.894 Base-Backbone interact. energy: -0.798 local terms energy: -112.612096 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -26.240 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -302.610249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.610249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.095312 (E_RNA) where: Base-Base interactions energy: -191.680 where: short stacking energy: -97.452 Base-Backbone interact. energy: -0.221 local terms energy: -112.194593 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -22.044 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -311.860624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.860624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.646911 (E_RNA) where: Base-Base interactions energy: -224.475 where: short stacking energy: -97.832 Base-Backbone interact. energy: -1.305 local terms energy: -86.866396 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -12.234 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -4.364 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -430.576330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.576330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.324977 (E_RNA) where: Base-Base interactions energy: -283.479 where: short stacking energy: -122.279 Base-Backbone interact. energy: -0.210 local terms energy: -150.635636 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -431.439094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.439094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.692449 (E_RNA) where: Base-Base interactions energy: -286.765 where: short stacking energy: -115.392 Base-Backbone interact. energy: -2.056 local terms energy: -143.871182 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -411.776330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.776330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.122817 (E_RNA) where: Base-Base interactions energy: -283.646 where: short stacking energy: -111.987 Base-Backbone interact. energy: -0.002 local terms energy: -131.475348 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -395.460881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.460881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.594375 (E_RNA) where: Base-Base interactions energy: -276.137 where: short stacking energy: -117.148 Base-Backbone interact. energy: -0.657 local terms energy: -127.800415 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -28.473 Dist. restrs. and SS energy: 9.133 (S_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: 139 Temperature: 1.100000 Total energy: -395.469797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.469797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.721214 (E_RNA) where: Base-Base interactions energy: -268.524 where: short stacking energy: -109.614 Base-Backbone interact. energy: 1.538 local terms energy: -131.734825 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 3.251 (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: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -388.085384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.085384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.172199 (E_RNA) where: Base-Base interactions energy: -258.259 where: short stacking energy: -106.866 Base-Backbone interact. energy: 0.307 local terms energy: -133.219788 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -366.219400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.219400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.054747 (E_RNA) where: Base-Base interactions energy: -250.510 where: short stacking energy: -96.172 Base-Backbone interact. energy: -0.244 local terms energy: -119.301163 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -313.736749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.736749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.961319 (E_RNA) where: Base-Base interactions energy: -210.680 where: short stacking energy: -85.032 Base-Backbone interact. energy: -1.036 local terms energy: -105.245457 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -19.092 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -310.592393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.592393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.918201 (E_RNA) where: Base-Base interactions energy: -214.686 where: short stacking energy: -90.381 Base-Backbone interact. energy: 1.580 local terms energy: -97.811739 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -19.838 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: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -306.312679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.312679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.939293 (E_RNA) where: Base-Base interactions energy: -195.749 where: short stacking energy: -95.551 Base-Backbone interact. energy: 3.041 local terms energy: -115.230504 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -450.785787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.785787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.883143 (E_RNA) where: Base-Base interactions energy: -323.184 where: short stacking energy: -109.550 Base-Backbone interact. energy: -0.399 local terms energy: -128.300151 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -425.665445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.665445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.400254 (E_RNA) where: Base-Base interactions energy: -283.318 where: short stacking energy: -123.244 Base-Backbone interact. energy: -1.255 local terms energy: -143.827298 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -419.573877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.573877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.611385 (E_RNA) where: Base-Base interactions energy: -289.400 where: short stacking energy: -118.109 Base-Backbone interact. energy: -0.910 local terms energy: -133.300987 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -438.761925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.761925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.236904 (E_RNA) where: Base-Base interactions energy: -305.789 where: short stacking energy: -134.022 Base-Backbone interact. energy: -0.366 local terms energy: -136.081345 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -33.558 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -383.764057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.764057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.042156 (E_RNA) where: Base-Base interactions energy: -252.867 where: short stacking energy: -106.739 Base-Backbone interact. energy: -2.228 local terms energy: -131.947335 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -32.980 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -377.732613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.732613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.718823 (E_RNA) where: Base-Base interactions energy: -257.718 where: short stacking energy: -103.913 Base-Backbone interact. energy: 0.808 local terms energy: -124.809134 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -340.912904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.912904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.336716 (E_RNA) where: Base-Base interactions energy: -232.999 where: short stacking energy: -104.591 Base-Backbone interact. energy: -0.619 local terms energy: -107.719259 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -25.919 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: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -362.317711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.317711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.978582 (E_RNA) where: Base-Base interactions energy: -245.464 where: short stacking energy: -109.579 Base-Backbone interact. energy: -0.205 local terms energy: -119.309526 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -31.922 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -305.367581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.367581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.576010 (E_RNA) where: Base-Base interactions energy: -198.962 where: short stacking energy: -91.835 Base-Backbone interact. energy: -0.083 local terms energy: -111.531019 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -290.677694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.677694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.947686 (E_RNA) where: Base-Base interactions energy: -188.337 where: short stacking energy: -80.417 Base-Backbone interact. energy: -0.113 local terms energy: -105.497890 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -21.881 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: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -445.323946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.323946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.449535 (E_RNA) where: Base-Base interactions energy: -310.445 where: short stacking energy: -115.543 Base-Backbone interact. energy: -1.581 local terms energy: -134.423815 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -412.113335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.113335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.810716 (E_RNA) where: Base-Base interactions energy: -283.085 where: short stacking energy: -123.764 Base-Backbone interact. energy: -0.228 local terms energy: -132.498038 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -409.844893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.844893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.533174 (E_RNA) where: Base-Base interactions energy: -285.339 where: short stacking energy: -122.095 Base-Backbone interact. energy: 0.088 local terms energy: -127.281526 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -429.082632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.082632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.737720 (E_RNA) where: Base-Base interactions energy: -306.815 where: short stacking energy: -125.804 Base-Backbone interact. energy: -1.158 local terms energy: -124.764558 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -371.144156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.144156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.959433 (E_RNA) where: Base-Base interactions energy: -257.701 where: short stacking energy: -95.636 Base-Backbone interact. energy: -0.456 local terms energy: -116.802488 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -23.549 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -408.706325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.706325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.190245 (E_RNA) where: Base-Base interactions energy: -281.827 where: short stacking energy: -123.632 Base-Backbone interact. energy: 0.092 local terms energy: -130.455926 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -29.846 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -357.204240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.204240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.619975 (E_RNA) where: Base-Base interactions energy: -225.558 where: short stacking energy: -104.542 Base-Backbone interact. energy: -1.732 local terms energy: -130.329668 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -33.738 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: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -307.653741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.653741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.038846 (E_RNA) where: Base-Base interactions energy: -203.011 where: short stacking energy: -90.234 Base-Backbone interact. energy: -0.584 local terms energy: -104.443991 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -20.862 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: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -336.674575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.674575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.156395 (E_RNA) where: Base-Base interactions energy: -229.332 where: short stacking energy: -90.072 Base-Backbone interact. energy: 0.598 local terms energy: -109.422273 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -20.967 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -292.742417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.742417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.934585 (E_RNA) where: Base-Base interactions energy: -190.351 where: short stacking energy: -88.787 Base-Backbone interact. energy: 1.124 local terms energy: -105.706852 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -22.270 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -440.644285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.644285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.961302 (E_RNA) where: Base-Base interactions energy: -309.151 where: short stacking energy: -112.692 Base-Backbone interact. energy: 0.447 local terms energy: -133.257538 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -417.725033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.725033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.990592 (E_RNA) where: Base-Base interactions energy: -281.428 where: short stacking energy: -113.597 Base-Backbone interact. energy: -0.251 local terms energy: -139.311563 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -425.496204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.496204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.250860 (E_RNA) where: Base-Base interactions energy: -304.001 where: short stacking energy: -128.637 Base-Backbone interact. energy: 0.870 local terms energy: -126.119511 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -399.271540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.271540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.433769 (E_RNA) where: Base-Base interactions energy: -279.232 where: short stacking energy: -124.282 Base-Backbone interact. energy: -1.021 local terms energy: -123.180348 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -391.157261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.157261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.578217 (E_RNA) where: Base-Base interactions energy: -272.114 where: short stacking energy: -125.750 Base-Backbone interact. energy: -0.234 local terms energy: -120.230209 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -353.369766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.369766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.703121 (E_RNA) where: Base-Base interactions energy: -241.694 where: short stacking energy: -109.243 Base-Backbone interact. energy: -0.092 local terms energy: -111.916775 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -30.779 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: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -355.131928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.131928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.232844 (E_RNA) where: Base-Base interactions energy: -230.418 where: short stacking energy: -108.957 Base-Backbone interact. energy: -0.123 local terms energy: -125.691766 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -29.056 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -302.506847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.506847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.918492 (E_RNA) where: Base-Base interactions energy: -201.876 where: short stacking energy: -95.096 Base-Backbone interact. energy: -0.232 local terms energy: -103.811044 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -329.864455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.864455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.998596 (E_RNA) where: Base-Base interactions energy: -234.277 where: short stacking energy: -92.305 Base-Backbone interact. energy: -0.677 local terms energy: -96.044949 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -18.289 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: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -302.807953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.807953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.565084 (E_RNA) where: Base-Base interactions energy: -207.293 where: short stacking energy: -88.131 Base-Backbone interact. energy: -0.679 local terms energy: -95.593631 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -4.749 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -437.071092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.071092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.009505 (E_RNA) where: Base-Base interactions energy: -311.903 where: short stacking energy: -114.925 Base-Backbone interact. energy: -0.579 local terms energy: -125.526794 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -30.600 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -431.956736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.956736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.992679 (E_RNA) where: Base-Base interactions energy: -294.044 where: short stacking energy: -130.578 Base-Backbone interact. energy: 0.017 local terms energy: -141.965960 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -419.397021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.397021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.676836 (E_RNA) where: Base-Base interactions energy: -294.087 where: short stacking energy: -129.126 Base-Backbone interact. energy: -0.026 local terms energy: -129.564404 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -392.432406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.432406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.356154 (E_RNA) where: Base-Base interactions energy: -272.483 where: short stacking energy: -104.074 Base-Backbone interact. energy: -0.272 local terms energy: -120.600555 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -24.233 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: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -408.230630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.230630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.357925 (E_RNA) where: Base-Base interactions energy: -271.955 where: short stacking energy: -123.729 Base-Backbone interact. energy: -0.336 local terms energy: -140.066797 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -31.276 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -352.683157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.683157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.714263 (E_RNA) where: Base-Base interactions energy: -234.702 where: short stacking energy: -100.308 Base-Backbone interact. energy: -0.485 local terms energy: -118.527447 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -28.102 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -348.879023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.879023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.668515 (E_RNA) where: Base-Base interactions energy: -221.981 where: short stacking energy: -107.717 Base-Backbone interact. energy: -0.574 local terms energy: -127.113457 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -29.027 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: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -326.387057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.387057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.329671 (E_RNA) where: Base-Base interactions energy: -209.660 where: short stacking energy: -96.971 Base-Backbone interact. energy: -0.487 local terms energy: -118.182687 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -32.401 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -308.770314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.770314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.001557 (E_RNA) where: Base-Base interactions energy: -212.444 where: short stacking energy: -100.986 Base-Backbone interact. energy: -0.150 local terms energy: -96.407211 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -25.869 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: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -296.419913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.419913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.087844 (E_RNA) where: Base-Base interactions energy: -210.124 where: short stacking energy: -91.805 Base-Backbone interact. energy: -0.939 local terms energy: -87.024029 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -17.307 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -443.485412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.485412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.203365 (E_RNA) where: Base-Base interactions energy: -304.359 where: short stacking energy: -127.318 Base-Backbone interact. energy: 1.134 local terms energy: -140.977535 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -38.888 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: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -426.150898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.150898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.358945 (E_RNA) where: Base-Base interactions energy: -286.825 where: short stacking energy: -120.693 Base-Backbone interact. energy: -0.948 local terms energy: -141.586068 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 3.208 (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: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -408.084332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.084332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.948535 (E_RNA) where: Base-Base interactions energy: -288.325 where: short stacking energy: -128.592 Base-Backbone interact. energy: -0.024 local terms energy: -120.599631 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -398.733938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.733938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.819201 (E_RNA) where: Base-Base interactions energy: -275.999 where: short stacking energy: -118.494 Base-Backbone interact. energy: -0.824 local terms energy: -124.996523 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -26.347 Dist. restrs. and SS energy: 3.085 (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: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -393.227408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.227408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.993061 (E_RNA) where: Base-Base interactions energy: -275.977 where: short stacking energy: -119.381 Base-Backbone interact. energy: -0.238 local terms energy: -120.777385 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -30.639 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -356.787086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.787086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.280131 (E_RNA) where: Base-Base interactions energy: -226.467 where: short stacking energy: -110.179 Base-Backbone interact. energy: -2.363 local terms energy: -128.449931 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -343.308892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.308892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.179219 (E_RNA) where: Base-Base interactions energy: -220.445 where: short stacking energy: -106.577 Base-Backbone interact. energy: -0.950 local terms energy: -123.784231 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -349.961237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.961237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.772743 (E_RNA) where: Base-Base interactions energy: -241.284 where: short stacking energy: -104.195 Base-Backbone interact. energy: -0.959 local terms energy: -112.529420 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -30.774 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -325.511501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.511501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.919278 (E_RNA) where: Base-Base interactions energy: -221.914 where: short stacking energy: -88.132 Base-Backbone interact. energy: -1.055 local terms energy: -105.949649 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -313.139842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.139842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.524213 (E_RNA) where: Base-Base interactions energy: -212.733 where: short stacking energy: -98.434 Base-Backbone interact. energy: -0.970 local terms energy: -99.821064 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -26.270 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: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -447.897293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.897293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.712592 (E_RNA) where: Base-Base interactions energy: -316.351 where: short stacking energy: -122.371 Base-Backbone interact. energy: -1.903 local terms energy: -130.458355 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -34.202 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: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -435.444808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.444808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.372563 (E_RNA) where: Base-Base interactions energy: -297.926 where: short stacking energy: -115.832 Base-Backbone interact. energy: 0.382 local terms energy: -140.828233 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -424.053616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.053616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.547735 (E_RNA) where: Base-Base interactions energy: -286.255 where: short stacking energy: -132.286 Base-Backbone interact. energy: -0.886 local terms energy: -140.407072 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -398.020324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.020324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.235217 (E_RNA) where: Base-Base interactions energy: -278.423 where: short stacking energy: -115.966 Base-Backbone interact. energy: -2.305 local terms energy: -120.507189 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -409.719931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.719931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.672016 (E_RNA) where: Base-Base interactions energy: -273.745 where: short stacking energy: -118.500 Base-Backbone interact. energy: -1.371 local terms energy: -138.555715 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -34.261 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -343.758754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.758754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.709866 (E_RNA) where: Base-Base interactions energy: -229.951 where: short stacking energy: -99.506 Base-Backbone interact. energy: -0.158 local terms energy: -114.600488 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -22.441 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: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -317.176347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.176347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.754076 (E_RNA) where: Base-Base interactions energy: -222.327 where: short stacking energy: -101.680 Base-Backbone interact. energy: -1.327 local terms energy: -95.100426 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -19.546 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -369.468434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.468434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.824812 (E_RNA) where: Base-Base interactions energy: -257.195 where: short stacking energy: -114.333 Base-Backbone interact. energy: -0.341 local terms energy: -115.288927 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 3.356 (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: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -312.425967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.425967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.602635 (E_RNA) where: Base-Base interactions energy: -195.666 where: short stacking energy: -78.780 Base-Backbone interact. energy: -0.516 local terms energy: -116.420824 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -26.919 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: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -291.167102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.167102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.374265 (E_RNA) where: Base-Base interactions energy: -204.382 where: short stacking energy: -88.074 Base-Backbone interact. energy: -0.724 local terms energy: -90.268353 where: bonds (distance) C4'-P energy: -12.866 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -16.692 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -441.632910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.632910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.496360 (E_RNA) where: Base-Base interactions energy: -304.006 where: short stacking energy: -141.074 Base-Backbone interact. energy: -0.695 local terms energy: -140.795277 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -432.757096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.757096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.166315 (E_RNA) where: Base-Base interactions energy: -295.705 where: short stacking energy: -117.754 Base-Backbone interact. energy: -0.784 local terms energy: -137.676991 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -412.903082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.903082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.762864 (E_RNA) where: Base-Base interactions energy: -280.911 where: short stacking energy: -123.880 Base-Backbone interact. energy: 0.644 local terms energy: -136.496202 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -407.820390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.820390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.404911 (E_RNA) where: Base-Base interactions energy: -280.428 where: short stacking energy: -126.510 Base-Backbone interact. energy: -1.438 local terms energy: -130.539120 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -387.005721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.005721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.622294 (E_RNA) where: Base-Base interactions energy: -261.750 where: short stacking energy: -115.204 Base-Backbone interact. energy: -0.785 local terms energy: -128.088005 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -342.146907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.146907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.556726 (E_RNA) where: Base-Base interactions energy: -220.128 where: short stacking energy: -103.925 Base-Backbone interact. energy: -0.318 local terms energy: -122.110798 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -378.667035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.667035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.299382 (E_RNA) where: Base-Base interactions energy: -264.603 where: short stacking energy: -111.487 Base-Backbone interact. energy: -0.691 local terms energy: -118.005589 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -329.537553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.537553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.244084 (E_RNA) where: Base-Base interactions energy: -211.942 where: short stacking energy: -99.706 Base-Backbone interact. energy: -1.541 local terms energy: -116.760502 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -26.093 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -300.298076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.298076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.129201 (E_RNA) where: Base-Base interactions energy: -203.233 where: short stacking energy: -88.879 Base-Backbone interact. energy: -1.744 local terms energy: -96.152009 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -20.657 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -287.338867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.338867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.825745 (E_RNA) where: Base-Base interactions energy: -191.545 where: short stacking energy: -83.554 Base-Backbone interact. energy: 2.928 local terms energy: -100.209067 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -19.175 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -440.912321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.912321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.628576 (E_RNA) where: Base-Base interactions energy: -297.645 where: short stacking energy: -120.763 Base-Backbone interact. energy: 1.830 local terms energy: -147.813611 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -418.587606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.587606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.381875 (E_RNA) where: Base-Base interactions energy: -282.697 where: short stacking energy: -129.422 Base-Backbone interact. energy: 0.006 local terms energy: -138.691001 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -425.135921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.135921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.947380 (E_RNA) where: Base-Base interactions energy: -302.893 where: short stacking energy: -133.129 Base-Backbone interact. energy: -0.229 local terms energy: -122.824932 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -395.781933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.781933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.076562 (E_RNA) where: Base-Base interactions energy: -267.636 where: short stacking energy: -121.346 Base-Backbone interact. energy: -1.258 local terms energy: -131.182729 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 4.295 (S_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: 147 Temperature: 1.100000 Total energy: -398.921945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.921945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.449553 (E_RNA) where: Base-Base interactions energy: -267.411 where: short stacking energy: -121.111 Base-Backbone interact. energy: -1.518 local terms energy: -133.520380 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -389.996110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.996110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.316420 (E_RNA) where: Base-Base interactions energy: -278.755 where: short stacking energy: -121.617 Base-Backbone interact. energy: 1.059 local terms energy: -115.620731 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -32.130 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -328.147806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.147806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.758460 (E_RNA) where: Base-Base interactions energy: -216.733 where: short stacking energy: -97.862 Base-Backbone interact. energy: -2.134 local terms energy: -109.891537 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -23.486 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -324.182102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.182102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.277673 (E_RNA) where: Base-Base interactions energy: -220.358 where: short stacking energy: -103.795 Base-Backbone interact. energy: -0.065 local terms energy: -104.854924 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -304.568394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.568394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.883176 (E_RNA) where: Base-Base interactions energy: -205.301 where: short stacking energy: -83.180 Base-Backbone interact. energy: -0.562 local terms energy: -100.019202 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -298.452070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.452070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.929827 (E_RNA) where: Base-Base interactions energy: -198.452 where: short stacking energy: -92.926 Base-Backbone interact. energy: -0.845 local terms energy: -100.632640 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -28.903 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -455.518178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.518178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.294076 (E_RNA) where: Base-Base interactions energy: -308.663 where: short stacking energy: -124.169 Base-Backbone interact. energy: -1.881 local terms energy: -147.750814 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -418.889992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.889992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.022266 (E_RNA) where: Base-Base interactions energy: -295.241 where: short stacking energy: -126.093 Base-Backbone interact. energy: -0.373 local terms energy: -126.409118 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -424.058388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.058388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.737660 (E_RNA) where: Base-Base interactions energy: -289.821 where: short stacking energy: -121.372 Base-Backbone interact. energy: -0.101 local terms energy: -134.815270 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -399.697108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.697108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.976930 (E_RNA) where: Base-Base interactions energy: -273.140 where: short stacking energy: -115.494 Base-Backbone interact. energy: -1.434 local terms energy: -128.402858 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -401.322428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.322428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.601643 (E_RNA) where: Base-Base interactions energy: -276.750 where: short stacking energy: -117.757 Base-Backbone interact. energy: 0.566 local terms energy: -128.418036 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -387.475769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.475769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.320926 (E_RNA) where: Base-Base interactions energy: -255.994 where: short stacking energy: -112.263 Base-Backbone interact. energy: 0.355 local terms energy: -132.682179 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -341.174620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.174620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.388507 (E_RNA) where: Base-Base interactions energy: -229.716 where: short stacking energy: -101.654 Base-Backbone interact. energy: -0.898 local terms energy: -110.774946 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -28.156 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: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -326.534288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.534288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.157133 (E_RNA) where: Base-Base interactions energy: -221.276 where: short stacking energy: -99.563 Base-Backbone interact. energy: -0.265 local terms energy: -107.615661 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -27.898 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -303.412524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.412524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.724949 (E_RNA) where: Base-Base interactions energy: -194.835 where: short stacking energy: -84.771 Base-Backbone interact. energy: -1.595 local terms energy: -108.294970 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -307.707510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.707510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.643150 (E_RNA) where: Base-Base interactions energy: -209.445 where: short stacking energy: -84.576 Base-Backbone interact. energy: 0.083 local terms energy: -99.280396 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -454.217450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.217450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.197566 (E_RNA) where: Base-Base interactions energy: -308.456 where: short stacking energy: -122.249 Base-Backbone interact. energy: -2.032 local terms energy: -146.709156 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -437.643979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.643979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.442844 (E_RNA) where: Base-Base interactions energy: -309.496 where: short stacking energy: -130.958 Base-Backbone interact. energy: -0.576 local terms energy: -128.370685 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -411.301197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.301197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.425074 (E_RNA) where: Base-Base interactions energy: -275.209 where: short stacking energy: -118.191 Base-Backbone interact. energy: -0.065 local terms energy: -138.150242 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -392.500978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.500978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.832733 (E_RNA) where: Base-Base interactions energy: -267.242 where: short stacking energy: -101.233 Base-Backbone interact. energy: -0.833 local terms energy: -127.757410 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -395.379888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.379888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.361351 (E_RNA) where: Base-Base interactions energy: -266.761 where: short stacking energy: -114.931 Base-Backbone interact. energy: -1.999 local terms energy: -130.601297 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -365.348726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.348726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.760936 (E_RNA) where: Base-Base interactions energy: -243.651 where: short stacking energy: -119.307 Base-Backbone interact. energy: 0.989 local terms energy: -123.099150 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -30.867 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: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -355.033918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.033918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.043609 (E_RNA) where: Base-Base interactions energy: -252.968 where: short stacking energy: -93.176 Base-Backbone interact. energy: -0.073 local terms energy: -103.002672 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -334.637317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.637317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.879658 (E_RNA) where: Base-Base interactions energy: -213.325 where: short stacking energy: -95.130 Base-Backbone interact. energy: -1.218 local terms energy: -120.336392 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -29.629 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: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -317.883957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.883957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.133025 (E_RNA) where: Base-Base interactions energy: -214.675 where: short stacking energy: -95.294 Base-Backbone interact. energy: -0.986 local terms energy: -105.471747 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -21.348 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -302.212825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.212825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.177779 (E_RNA) where: Base-Base interactions energy: -202.510 where: short stacking energy: -91.955 Base-Backbone interact. energy: -0.870 local terms energy: -99.797455 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -12.026 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -450.054035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.054035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.984380 (E_RNA) where: Base-Base interactions energy: -312.373 where: short stacking energy: -119.606 Base-Backbone interact. energy: -0.469 local terms energy: -138.141893 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -38.121 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: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -440.607691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.607691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.168767 (E_RNA) where: Base-Base interactions energy: -298.103 where: short stacking energy: -127.654 Base-Backbone interact. energy: -1.454 local terms energy: -144.611305 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -393.503660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.503660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.525155 (E_RNA) where: Base-Base interactions energy: -276.965 where: short stacking energy: -102.342 Base-Backbone interact. energy: -0.532 local terms energy: -119.028229 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -408.496620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.496620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.806529 (E_RNA) where: Base-Base interactions energy: -286.540 where: short stacking energy: -127.523 Base-Backbone interact. energy: -1.250 local terms energy: -121.016461 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -34.426 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: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -406.431562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.431562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.109402 (E_RNA) where: Base-Base interactions energy: -283.480 where: short stacking energy: -113.222 Base-Backbone interact. energy: -1.535 local terms energy: -122.094264 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -34.092 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -352.270030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.270030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.424302 (E_RNA) where: Base-Base interactions energy: -217.629 where: short stacking energy: -97.268 Base-Backbone interact. energy: -1.776 local terms energy: -133.019142 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -30.379 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: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -338.647106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.647106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.279445 (E_RNA) where: Base-Base interactions energy: -223.652 where: short stacking energy: -91.273 Base-Backbone interact. energy: -1.150 local terms energy: -114.477806 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -28.940 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -342.891379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.891379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.930563 (E_RNA) where: Base-Base interactions energy: -236.858 where: short stacking energy: -88.980 Base-Backbone interact. energy: -0.112 local terms energy: -106.960700 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -23.958 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: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -319.003867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.003867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.572952 (E_RNA) where: Base-Base interactions energy: -198.086 where: short stacking energy: -77.822 Base-Backbone interact. energy: 0.448 local terms energy: -121.935048 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -24.038 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: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -316.618289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.618289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.922064 (E_RNA) where: Base-Base interactions energy: -215.141 where: short stacking energy: -94.891 Base-Backbone interact. energy: -0.796 local terms energy: -100.985002 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -26.383 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: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -445.271076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.271076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.293985 (E_RNA) where: Base-Base interactions energy: -307.640 where: short stacking energy: -121.190 Base-Backbone interact. energy: -0.811 local terms energy: -137.842497 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -443.991265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.991265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.926321 (E_RNA) where: Base-Base interactions energy: -314.478 where: short stacking energy: -118.148 Base-Backbone interact. energy: -0.878 local terms energy: -131.570026 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -395.587737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.587737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.416885 (E_RNA) where: Base-Base interactions energy: -277.567 where: short stacking energy: -107.959 Base-Backbone interact. energy: -2.448 local terms energy: -118.401628 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -21.480 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -409.467766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.467766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.507133 (E_RNA) where: Base-Base interactions energy: -276.880 where: short stacking energy: -113.953 Base-Backbone interact. energy: -1.632 local terms energy: -133.995031 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -392.938788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.938788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.853745 (E_RNA) where: Base-Base interactions energy: -265.768 where: short stacking energy: -114.649 Base-Backbone interact. energy: -0.140 local terms energy: -128.945807 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -366.738858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.738858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.771241 (E_RNA) where: Base-Base interactions energy: -250.527 where: short stacking energy: -102.009 Base-Backbone interact. energy: -1.370 local terms energy: -115.874081 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -26.834 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -350.422654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.422654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.742342 (E_RNA) where: Base-Base interactions energy: -238.311 where: short stacking energy: -110.489 Base-Backbone interact. energy: -0.201 local terms energy: -112.229869 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -25.355 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: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -324.583012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.583012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.196364 (E_RNA) where: Base-Base interactions energy: -210.684 where: short stacking energy: -94.145 Base-Backbone interact. energy: -1.009 local terms energy: -113.502551 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -22.990 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -328.446587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.446587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.601714 (E_RNA) where: Base-Base interactions energy: -228.335 where: short stacking energy: -106.159 Base-Backbone interact. energy: -0.048 local terms energy: -101.218973 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -27.339 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: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -294.346426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.346426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.010259 (E_RNA) where: Base-Base interactions energy: -189.640 where: short stacking energy: -99.089 Base-Backbone interact. energy: -0.172 local terms energy: -108.198666 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -24.817 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -445.831807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.831807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.620150 (E_RNA) where: Base-Base interactions energy: -308.283 where: short stacking energy: -121.988 Base-Backbone interact. energy: -0.430 local terms energy: -137.907567 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -441.347134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.347134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.022774 (E_RNA) where: Base-Base interactions energy: -298.752 where: short stacking energy: -125.845 Base-Backbone interact. energy: -0.564 local terms energy: -145.707493 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 3.676 (S_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: -407.759561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.759561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.739482 (E_RNA) where: Base-Base interactions energy: -290.178 where: short stacking energy: -123.514 Base-Backbone interact. energy: -0.041 local terms energy: -120.521038 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -25.769 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -406.599872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.599872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.610563 (E_RNA) where: Base-Base interactions energy: -273.060 where: short stacking energy: -117.661 Base-Backbone interact. energy: -0.472 local terms energy: -137.078569 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -375.418766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.418766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.141174 (E_RNA) where: Base-Base interactions energy: -255.114 where: short stacking energy: -114.878 Base-Backbone interact. energy: -0.376 local terms energy: -124.650942 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 4.722 (S_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: 152 Temperature: 1.150000 Total energy: -378.927883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.927883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.947289 (E_RNA) where: Base-Base interactions energy: -257.394 where: short stacking energy: -111.793 Base-Backbone interact. energy: -0.451 local terms energy: -125.102551 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -325.502890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.502890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.891609 (E_RNA) where: Base-Base interactions energy: -214.910 where: short stacking energy: -103.178 Base-Backbone interact. energy: 0.395 local terms energy: -114.376450 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -332.429610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.429610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.098125 (E_RNA) where: Base-Base interactions energy: -216.972 where: short stacking energy: -95.050 Base-Backbone interact. energy: -0.301 local terms energy: -115.825450 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -314.443008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.443008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.847803 (E_RNA) where: Base-Base interactions energy: -208.242 where: short stacking energy: -76.574 Base-Backbone interact. energy: -0.352 local terms energy: -106.253444 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -17.123 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: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -298.503981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.503981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.333294 (E_RNA) where: Base-Base interactions energy: -203.320 where: short stacking energy: -98.772 Base-Backbone interact. energy: -1.402 local terms energy: -96.611023 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -19.631 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -433.693710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.693710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.072740 (E_RNA) where: Base-Base interactions energy: -297.897 where: short stacking energy: -128.022 Base-Backbone interact. energy: -0.625 local terms energy: -135.550511 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -425.719961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.719961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.733310 (E_RNA) where: Base-Base interactions energy: -289.281 where: short stacking energy: -120.328 Base-Backbone interact. energy: -1.368 local terms energy: -138.083974 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -408.280605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.280605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.479307 (E_RNA) where: Base-Base interactions energy: -279.953 where: short stacking energy: -125.824 Base-Backbone interact. energy: -0.492 local terms energy: -132.034770 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 4.199 (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: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -379.045379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.045379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.697263 (E_RNA) where: Base-Base interactions energy: -254.379 where: short stacking energy: -105.018 Base-Backbone interact. energy: -0.666 local terms energy: -127.652938 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -397.434776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.434776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.133111 (E_RNA) where: Base-Base interactions energy: -284.732 where: short stacking energy: -116.601 Base-Backbone interact. energy: 0.192 local terms energy: -116.593501 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -32.124 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -376.049930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.049930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.969631 (E_RNA) where: Base-Base interactions energy: -257.706 where: short stacking energy: -105.924 Base-Backbone interact. energy: -0.186 local terms energy: -122.077141 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -359.043421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.043421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.029448 (E_RNA) where: Base-Base interactions energy: -241.550 where: short stacking energy: -102.290 Base-Backbone interact. energy: -0.479 local terms energy: -123.000927 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -324.362399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.362399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.651089 (E_RNA) where: Base-Base interactions energy: -206.065 where: short stacking energy: -86.182 Base-Backbone interact. energy: 0.221 local terms energy: -119.806275 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -23.414 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: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -311.647062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.647062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.149117 (E_RNA) where: Base-Base interactions energy: -194.393 where: short stacking energy: -89.623 Base-Backbone interact. energy: -0.925 local terms energy: -116.831608 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -25.184 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: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -298.969731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.969731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.259909 (E_RNA) where: Base-Base interactions energy: -206.983 where: short stacking energy: -93.199 Base-Backbone interact. energy: -0.814 local terms energy: -92.463008 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -16.941 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -458.899716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.899716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.743471 (E_RNA) where: Base-Base interactions energy: -315.686 where: short stacking energy: -127.245 Base-Backbone interact. energy: -2.102 local terms energy: -141.955840 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -438.771956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.771956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.732966 (E_RNA) where: Base-Base interactions energy: -298.496 where: short stacking energy: -137.368 Base-Backbone interact. energy: -0.552 local terms energy: -143.684975 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -414.083940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.083940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.370643 (E_RNA) where: Base-Base interactions energy: -279.525 where: short stacking energy: -127.845 Base-Backbone interact. energy: -1.337 local terms energy: -137.508129 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 4.287 (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: 154 Temperature: 1.050000 Total energy: -369.781129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.781129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.121123 (E_RNA) where: Base-Base interactions energy: -235.645 where: short stacking energy: -114.152 Base-Backbone interact. energy: -0.237 local terms energy: -135.238972 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -32.530 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -387.971405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.971405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.924741 (E_RNA) where: Base-Base interactions energy: -271.572 where: short stacking energy: -115.913 Base-Backbone interact. energy: -0.433 local terms energy: -119.918796 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -380.292351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.292351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.477156 (E_RNA) where: Base-Base interactions energy: -266.325 where: short stacking energy: -116.788 Base-Backbone interact. energy: 0.301 local terms energy: -118.453309 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -381.203616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.203616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.992753 (E_RNA) where: Base-Base interactions energy: -264.263 where: short stacking energy: -104.487 Base-Backbone interact. energy: -1.393 local terms energy: -120.336252 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -318.902726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.902726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.945844 (E_RNA) where: Base-Base interactions energy: -205.629 where: short stacking energy: -94.672 Base-Backbone interact. energy: -0.762 local terms energy: -117.555136 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -30.716 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -329.897470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.897470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.654199 (E_RNA) where: Base-Base interactions energy: -210.508 where: short stacking energy: -90.307 Base-Backbone interact. energy: 0.164 local terms energy: -120.310164 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -20.588 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -339.693132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.693132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.035993 (E_RNA) where: Base-Base interactions energy: -223.912 where: short stacking energy: -107.138 Base-Backbone interact. energy: -0.731 local terms energy: -115.393556 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -29.480 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: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -449.906114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.906114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.796398 (E_RNA) where: Base-Base interactions energy: -304.857 where: short stacking energy: -115.302 Base-Backbone interact. energy: -1.444 local terms energy: -144.495174 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -443.166656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.166656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.782036 (E_RNA) where: Base-Base interactions energy: -303.088 where: short stacking energy: -140.669 Base-Backbone interact. energy: -0.241 local terms energy: -143.453153 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 3.615 (S_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: 155 Temperature: 1.000000 Total energy: -419.135696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.135696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.284941 (E_RNA) where: Base-Base interactions energy: -286.179 where: short stacking energy: -129.491 Base-Backbone interact. energy: -0.484 local terms energy: -136.621892 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -362.772182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.772182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.039796 (E_RNA) where: Base-Base interactions energy: -236.441 where: short stacking energy: -106.549 Base-Backbone interact. energy: -0.310 local terms energy: -127.288788 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -28.152 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: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -398.490559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.490559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.849200 (E_RNA) where: Base-Base interactions energy: -274.992 where: short stacking energy: -115.553 Base-Backbone interact. energy: -0.291 local terms energy: -123.566031 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -32.076 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: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -377.728551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.728551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.741662 (E_RNA) where: Base-Base interactions energy: -260.157 where: short stacking energy: -106.936 Base-Backbone interact. energy: -0.255 local terms energy: -118.329948 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -31.174 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -369.419815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.419815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.757774 (E_RNA) where: Base-Base interactions energy: -254.995 where: short stacking energy: -100.583 Base-Backbone interact. energy: 1.077 local terms energy: -119.839567 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 4.338 (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: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -338.916533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.916533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.382839 (E_RNA) where: Base-Base interactions energy: -223.685 where: short stacking energy: -108.089 Base-Backbone interact. energy: -1.772 local terms energy: -113.925929 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -324.305569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.305569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.599746 (E_RNA) where: Base-Base interactions energy: -213.161 where: short stacking energy: -93.427 Base-Backbone interact. energy: -0.041 local terms energy: -112.397916 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -302.041004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.041004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.835961 (E_RNA) where: Base-Base interactions energy: -207.065 where: short stacking energy: -84.833 Base-Backbone interact. energy: -2.964 local terms energy: -92.806067 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -16.699 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -435.574764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.574764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.453194 (E_RNA) where: Base-Base interactions energy: -301.153 where: short stacking energy: -125.005 Base-Backbone interact. energy: -0.212 local terms energy: -138.088434 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -426.522048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.522048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.423611 (E_RNA) where: Base-Base interactions energy: -288.527 where: short stacking energy: -109.141 Base-Backbone interact. energy: -1.453 local terms energy: -139.443802 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -385.568058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.568058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.628274 (E_RNA) where: Base-Base interactions energy: -265.137 where: short stacking energy: -125.999 Base-Backbone interact. energy: -0.150 local terms energy: -120.341646 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -31.260 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: 156 Temperature: 1.050000 Total energy: -397.704976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.704976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.576098 (E_RNA) where: Base-Base interactions energy: -267.263 where: short stacking energy: -105.965 Base-Backbone interact. energy: -2.477 local terms energy: -130.835754 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -391.161070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.161070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.628883 (E_RNA) where: Base-Base interactions energy: -271.476 where: short stacking energy: -117.176 Base-Backbone interact. energy: -0.503 local terms energy: -122.649797 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -31.210 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: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -391.208007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.208007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.686814 (E_RNA) where: Base-Base interactions energy: -280.218 where: short stacking energy: -121.225 Base-Backbone interact. energy: -0.008 local terms energy: -113.460489 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -34.044 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: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -369.550406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.550406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.115304 (E_RNA) where: Base-Base interactions energy: -268.044 where: short stacking energy: -103.752 Base-Backbone interact. energy: -0.527 local terms energy: -101.544875 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -17.686 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: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -328.478602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.478602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.461519 (E_RNA) where: Base-Base interactions energy: -211.274 where: short stacking energy: -106.155 Base-Backbone interact. energy: -0.705 local terms energy: -119.482426 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -28.460 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -319.751839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.751839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.012793 (E_RNA) where: Base-Base interactions energy: -204.106 where: short stacking energy: -92.902 Base-Backbone interact. energy: -0.484 local terms energy: -116.423538 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -19.767 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: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -307.351175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.351175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.292890 (E_RNA) where: Base-Base interactions energy: -200.858 where: short stacking energy: -97.483 Base-Backbone interact. energy: -0.976 local terms energy: -107.458950 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -24.175 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -436.711826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.711826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.859697 (E_RNA) where: Base-Base interactions energy: -306.610 where: short stacking energy: -121.134 Base-Backbone interact. energy: -1.718 local terms energy: -131.531523 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -427.975404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.975404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.754191 (E_RNA) where: Base-Base interactions energy: -299.499 where: short stacking energy: -124.700 Base-Backbone interact. energy: -0.379 local terms energy: -128.876124 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -29.221 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: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -385.403926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.403926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.799307 (E_RNA) where: Base-Base interactions energy: -256.836 where: short stacking energy: -114.855 Base-Backbone interact. energy: -1.396 local terms energy: -127.567732 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -35.075 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: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -410.667049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.667049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.323623 (E_RNA) where: Base-Base interactions energy: -274.479 where: short stacking energy: -126.543 Base-Backbone interact. energy: -0.903 local terms energy: -139.941428 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 4.657 (S_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: 157 Temperature: 1.100000 Total energy: -394.368374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.368374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.385117 (E_RNA) where: Base-Base interactions energy: -269.030 where: short stacking energy: -114.654 Base-Backbone interact. energy: 0.703 local terms energy: -130.058042 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -398.767475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.767475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.012289 (E_RNA) where: Base-Base interactions energy: -274.926 where: short stacking energy: -113.039 Base-Backbone interact. energy: 1.961 local terms energy: -126.048051 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -30.732 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: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -384.084273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.084273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.557644 (E_RNA) where: Base-Base interactions energy: -261.740 where: short stacking energy: -108.880 Base-Backbone interact. energy: -2.364 local terms energy: -121.454027 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -344.381908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.381908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.377403 (E_RNA) where: Base-Base interactions energy: -223.561 where: short stacking energy: -98.164 Base-Backbone interact. energy: 1.049 local terms energy: -122.865262 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -320.514484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.514484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.732118 (E_RNA) where: Base-Base interactions energy: -224.456 where: short stacking energy: -94.116 Base-Backbone interact. energy: -0.023 local terms energy: -96.253299 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -23.963 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: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -303.865730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.865730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.753452 (E_RNA) where: Base-Base interactions energy: -191.914 where: short stacking energy: -94.956 Base-Backbone interact. energy: -0.642 local terms energy: -114.197161 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -24.621 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -433.894816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.894816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.184812 (E_RNA) where: Base-Base interactions energy: -302.210 where: short stacking energy: -122.884 Base-Backbone interact. energy: -0.751 local terms energy: -135.223734 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -30.780 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -422.344551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.344551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.748519 (E_RNA) where: Base-Base interactions energy: -287.755 where: short stacking energy: -118.118 Base-Backbone interact. energy: -1.188 local terms energy: -133.805674 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -399.716702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.716702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.341617 (E_RNA) where: Base-Base interactions energy: -268.354 where: short stacking energy: -122.764 Base-Backbone interact. energy: -0.078 local terms energy: -135.910433 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -368.733725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.733725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.538534 (E_RNA) where: Base-Base interactions energy: -254.953 where: short stacking energy: -109.120 Base-Backbone interact. energy: 0.448 local terms energy: -115.033399 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -23.188 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: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -393.462043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.462043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.423503 (E_RNA) where: Base-Base interactions energy: -270.607 where: short stacking energy: -115.391 Base-Backbone interact. energy: -0.379 local terms energy: -126.437392 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -32.916 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -383.642794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.642794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.410855 (E_RNA) where: Base-Base interactions energy: -263.014 where: short stacking energy: -112.428 Base-Backbone interact. energy: -0.890 local terms energy: -120.507362 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -32.397 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: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -385.209173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.209173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.275982 (E_RNA) where: Base-Base interactions energy: -259.796 where: short stacking energy: -108.327 Base-Backbone interact. energy: 0.389 local terms energy: -126.868728 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -30.822 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: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -334.815861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.815861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.877492 (E_RNA) where: Base-Base interactions energy: -217.767 where: short stacking energy: -99.955 Base-Backbone interact. energy: -0.670 local terms energy: -117.440968 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -26.711 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -292.890418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.890418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.331172 (E_RNA) where: Base-Base interactions energy: -190.746 where: short stacking energy: -88.949 Base-Backbone interact. energy: -0.144 local terms energy: -105.441562 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -22.875 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -305.384659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.384659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.652720 (E_RNA) where: Base-Base interactions energy: -200.856 where: short stacking energy: -80.744 Base-Backbone interact. energy: 0.813 local terms energy: -107.609182 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -21.115 Dist. restrs. and SS energy: 2.268 (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: 159 Temperature: 0.900000 Total energy: -433.232929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.232929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.233390 (E_RNA) where: Base-Base interactions energy: -302.954 where: short stacking energy: -124.388 Base-Backbone interact. energy: -1.220 local terms energy: -132.058922 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -30.715 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -407.153437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.153437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.505830 (E_RNA) where: Base-Base interactions energy: -279.830 where: short stacking energy: -123.629 Base-Backbone interact. energy: -0.037 local terms energy: -127.639168 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -31.298 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -423.974851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.974851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.817497 (E_RNA) where: Base-Base interactions energy: -291.946 where: short stacking energy: -113.920 Base-Backbone interact. energy: -1.002 local terms energy: -131.869431 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -402.993413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.993413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.330821 (E_RNA) where: Base-Base interactions energy: -281.075 where: short stacking energy: -112.960 Base-Backbone interact. energy: -0.547 local terms energy: -124.709113 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -361.735876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.735876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.072437 (E_RNA) where: Base-Base interactions energy: -244.791 where: short stacking energy: -115.211 Base-Backbone interact. energy: -0.021 local terms energy: -117.259883 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -30.922 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: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -370.412326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.412326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.982681 (E_RNA) where: Base-Base interactions energy: -246.942 where: short stacking energy: -109.353 Base-Backbone interact. energy: -1.925 local terms energy: -122.116030 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -34.963 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -354.991364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.991364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.172140 (E_RNA) where: Base-Base interactions energy: -232.349 where: short stacking energy: -90.855 Base-Backbone interact. energy: -0.988 local terms energy: -123.835170 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -28.351 Dist. restrs. and SS energy: 2.181 (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: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -316.284135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.284135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.793420 (E_RNA) where: Base-Base interactions energy: -208.920 where: short stacking energy: -103.134 Base-Backbone interact. energy: -0.806 local terms energy: -107.067356 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -25.447 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: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -305.989286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.989286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.301638 (E_RNA) where: Base-Base interactions energy: -209.908 where: short stacking energy: -97.787 Base-Backbone interact. energy: -0.431 local terms energy: -96.962656 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -23.702 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -321.359201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.359201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.648992 (E_RNA) where: Base-Base interactions energy: -222.355 where: short stacking energy: -98.833 Base-Backbone interact. energy: -0.927 local terms energy: -98.366445 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -29.276 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: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -420.839776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.839776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.804263 (E_RNA) where: Base-Base interactions energy: -290.419 where: short stacking energy: -116.502 Base-Backbone interact. energy: -0.280 local terms energy: -131.105363 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -30.412 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: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -441.769572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.769572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.792939 (E_RNA) where: Base-Base interactions energy: -307.579 where: short stacking energy: -133.126 Base-Backbone interact. energy: 1.701 local terms energy: -138.914796 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -413.013324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.013324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.023039 (E_RNA) where: Base-Base interactions energy: -282.002 where: short stacking energy: -122.688 Base-Backbone interact. energy: -0.176 local terms energy: -134.844374 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 4.010 (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: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -411.827597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.827597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.395212 (E_RNA) where: Base-Base interactions energy: -279.411 where: short stacking energy: -113.858 Base-Backbone interact. energy: 1.112 local terms energy: -134.096639 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -32.205 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -377.757499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.757499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.280305 (E_RNA) where: Base-Base interactions energy: -261.258 where: short stacking energy: -116.725 Base-Backbone interact. energy: -0.150 local terms energy: -118.872075 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -28.767 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -359.400280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.400280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.597455 (E_RNA) where: Base-Base interactions energy: -238.991 where: short stacking energy: -115.924 Base-Backbone interact. energy: -0.780 local terms energy: -119.826921 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -29.721 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: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -356.737968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.737968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.336475 (E_RNA) where: Base-Base interactions energy: -231.750 where: short stacking energy: -114.253 Base-Backbone interact. energy: -0.702 local terms energy: -124.884646 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -31.216 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -351.299583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.299583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.645719 (E_RNA) where: Base-Base interactions energy: -242.414 where: short stacking energy: -89.976 Base-Backbone interact. energy: -0.634 local terms energy: -111.597200 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 3.346 (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: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -340.908552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.908552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.255497 (E_RNA) where: Base-Base interactions energy: -225.754 where: short stacking energy: -115.854 Base-Backbone interact. energy: -0.088 local terms energy: -116.413338 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -294.524027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.524027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.313058 (E_RNA) where: Base-Base interactions energy: -190.351 where: short stacking energy: -93.205 Base-Backbone interact. energy: -0.238 local terms energy: -106.723677 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -26.003 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -427.191563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.191563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.915866 (E_RNA) where: Base-Base interactions energy: -293.934 where: short stacking energy: -129.844 Base-Backbone interact. energy: -0.054 local terms energy: -133.927947 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -418.646624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.646624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.394620 (E_RNA) where: Base-Base interactions energy: -277.900 where: short stacking energy: -118.276 Base-Backbone interact. energy: -0.404 local terms energy: -143.090286 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -432.817991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.817991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.293484 (E_RNA) where: Base-Base interactions energy: -300.686 where: short stacking energy: -125.185 Base-Backbone interact. energy: -0.579 local terms energy: -135.028082 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -401.117852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.117852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.360721 (E_RNA) where: Base-Base interactions energy: -280.571 where: short stacking energy: -114.578 Base-Backbone interact. energy: -0.193 local terms energy: -121.597310 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -31.983 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: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -399.682854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.682854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.761349 (E_RNA) where: Base-Base interactions energy: -277.734 where: short stacking energy: -114.777 Base-Backbone interact. energy: -0.660 local terms energy: -124.367450 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -22.163 Dist. restrs. and SS energy: 3.078 (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: 161 Temperature: 1.150000 Total energy: -358.865758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.865758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.558373 (E_RNA) where: Base-Base interactions energy: -248.843 where: short stacking energy: -103.593 Base-Backbone interact. energy: -0.625 local terms energy: -113.090412 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -343.385820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.385820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.368302 (E_RNA) where: Base-Base interactions energy: -226.885 where: short stacking energy: -106.851 Base-Backbone interact. energy: 0.606 local terms energy: -118.089707 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -313.442809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.442809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.655802 (E_RNA) where: Base-Base interactions energy: -198.510 where: short stacking energy: -88.784 Base-Backbone interact. energy: -0.486 local terms energy: -115.660434 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -22.646 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: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -347.969185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.969185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.644561 (E_RNA) where: Base-Base interactions energy: -228.714 where: short stacking energy: -92.389 Base-Backbone interact. energy: -1.097 local terms energy: -122.834159 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -27.787 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -330.432108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.432108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.061514 (E_RNA) where: Base-Base interactions energy: -209.423 where: short stacking energy: -104.084 Base-Backbone interact. energy: -1.064 local terms energy: -120.574733 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -432.867056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.867056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.622479 (E_RNA) where: Base-Base interactions energy: -292.375 where: short stacking energy: -137.013 Base-Backbone interact. energy: -0.348 local terms energy: -140.898673 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -428.405549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.405549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.407748 (E_RNA) where: Base-Base interactions energy: -295.084 where: short stacking energy: -126.619 Base-Backbone interact. energy: -0.155 local terms energy: -137.168046 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -421.354612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.354612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.439790 (E_RNA) where: Base-Base interactions energy: -293.546 where: short stacking energy: -126.883 Base-Backbone interact. energy: -0.337 local terms energy: -130.556540 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 3.085 (S_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: 162 Temperature: 1.050000 Total energy: -411.475307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.475307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.353845 (E_RNA) where: Base-Base interactions energy: -283.219 where: short stacking energy: -113.923 Base-Backbone interact. energy: 1.596 local terms energy: -130.730582 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -36.010 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: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -375.420019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.420019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.745319 (E_RNA) where: Base-Base interactions energy: -255.876 where: short stacking energy: -106.486 Base-Backbone interact. energy: -1.000 local terms energy: -122.869252 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -383.107371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.107371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.145769 (E_RNA) where: Base-Base interactions energy: -267.416 where: short stacking energy: -115.868 Base-Backbone interact. energy: 0.038 local terms energy: -116.767911 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -359.817753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.817753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.956573 (E_RNA) where: Base-Base interactions energy: -221.162 where: short stacking energy: -105.035 Base-Backbone interact. energy: -1.368 local terms energy: -138.427113 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -316.013865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.013865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.785752 (E_RNA) where: Base-Base interactions energy: -205.005 where: short stacking energy: -88.201 Base-Backbone interact. energy: -0.017 local terms energy: -111.763725 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -23.470 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: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -350.377333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.377333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.453137 (E_RNA) where: Base-Base interactions energy: -252.677 where: short stacking energy: -102.832 Base-Backbone interact. energy: 1.379 local terms energy: -101.155330 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -24.505 Dist. restrs. and SS energy: 2.076 (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: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -293.192818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.192818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.004101 (E_RNA) where: Base-Base interactions energy: -191.641 where: short stacking energy: -88.510 Base-Backbone interact. energy: 4.011 local terms energy: -108.373566 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -431.782825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.782825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.242064 (E_RNA) where: Base-Base interactions energy: -299.340 where: short stacking energy: -129.624 Base-Backbone interact. energy: -2.285 local terms energy: -130.616912 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -34.189 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: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -420.006112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.006112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.088955 (E_RNA) where: Base-Base interactions energy: -282.040 where: short stacking energy: -117.471 Base-Backbone interact. energy: -0.274 local terms energy: -140.774287 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -416.276558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.276558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.746972 (E_RNA) where: Base-Base interactions energy: -279.711 where: short stacking energy: -116.291 Base-Backbone interact. energy: -2.703 local terms energy: -136.332929 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -370.689545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.689545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.951172 (E_RNA) where: Base-Base interactions energy: -238.126 where: short stacking energy: -108.690 Base-Backbone interact. energy: -2.201 local terms energy: -130.623758 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -29.200 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: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -393.892696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.892696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.826829 (E_RNA) where: Base-Base interactions energy: -260.587 where: short stacking energy: -122.850 Base-Backbone interact. energy: -0.219 local terms energy: -135.020966 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -368.804948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.804948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.154030 (E_RNA) where: Base-Base interactions energy: -249.450 where: short stacking energy: -114.443 Base-Backbone interact. energy: -0.486 local terms energy: -123.218295 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -383.998528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.998528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.231139 (E_RNA) where: Base-Base interactions energy: -250.532 where: short stacking energy: -107.780 Base-Backbone interact. energy: -0.354 local terms energy: -133.345169 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -26.111 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: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -373.088231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.088231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.835939 (E_RNA) where: Base-Base interactions energy: -248.391 where: short stacking energy: -104.062 Base-Backbone interact. energy: -0.431 local terms energy: -128.014400 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -29.325 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -319.483029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.483029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.305635 (E_RNA) where: Base-Base interactions energy: -206.655 where: short stacking energy: -87.332 Base-Backbone interact. energy: -0.266 local terms energy: -113.384140 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -18.511 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -311.853430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.853430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.561615 (E_RNA) where: Base-Base interactions energy: -206.797 where: short stacking energy: -95.680 Base-Backbone interact. energy: -0.934 local terms energy: -109.831010 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -28.766 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -420.110889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.110889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.220281 (E_RNA) where: Base-Base interactions energy: -276.286 where: short stacking energy: -120.532 Base-Backbone interact. energy: -0.565 local terms energy: -146.369048 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -423.655443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.655443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.769047 (E_RNA) where: Base-Base interactions energy: -288.430 where: short stacking energy: -112.961 Base-Backbone interact. energy: -0.994 local terms energy: -135.344936 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -30.435 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: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -373.938801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.938801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.026522 (E_RNA) where: Base-Base interactions energy: -247.343 where: short stacking energy: -106.185 Base-Backbone interact. energy: -0.948 local terms energy: -125.735333 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -26.644 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: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -416.194235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.194235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.686238 (E_RNA) where: Base-Base interactions energy: -287.488 where: short stacking energy: -122.488 Base-Backbone interact. energy: -0.122 local terms energy: -132.075807 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -391.870874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.870874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.720414 (E_RNA) where: Base-Base interactions energy: -262.071 where: short stacking energy: -98.089 Base-Backbone interact. energy: -2.463 local terms energy: -129.186813 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -352.701568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.701568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.557524 (E_RNA) where: Base-Base interactions energy: -235.850 where: short stacking energy: -100.483 Base-Backbone interact. energy: -1.801 local terms energy: -115.906982 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -32.907 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -367.498772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.498772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.362301 (E_RNA) where: Base-Base interactions energy: -258.096 where: short stacking energy: -99.748 Base-Backbone interact. energy: -0.905 local terms energy: -112.361082 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -31.567 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -361.077846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.077846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.637625 (E_RNA) where: Base-Base interactions energy: -259.862 where: short stacking energy: -108.041 Base-Backbone interact. energy: -0.181 local terms energy: -101.594793 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -25.322 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: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -331.593884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.593884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.732318 (E_RNA) where: Base-Base interactions energy: -235.523 where: short stacking energy: -102.484 Base-Backbone interact. energy: 0.776 local terms energy: -96.985331 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -21.712 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: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -306.830037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.830037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.256667 (E_RNA) where: Base-Base interactions energy: -198.768 where: short stacking energy: -89.391 Base-Backbone interact. energy: -0.360 local terms energy: -111.129342 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -24.589 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -435.059628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.059628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.118315 (E_RNA) where: Base-Base interactions energy: -301.676 where: short stacking energy: -132.237 Base-Backbone interact. energy: 0.081 local terms energy: -136.523754 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -418.236381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.236381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.878366 (E_RNA) where: Base-Base interactions energy: -291.036 where: short stacking energy: -121.327 Base-Backbone interact. energy: 0.131 local terms energy: -127.973430 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -388.382108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.382108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.582285 (E_RNA) where: Base-Base interactions energy: -259.269 where: short stacking energy: -126.376 Base-Backbone interact. energy: -0.079 local terms energy: -129.234352 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -32.883 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: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -389.969152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.969152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.304165 (E_RNA) where: Base-Base interactions energy: -273.627 where: short stacking energy: -113.340 Base-Backbone interact. energy: -1.357 local terms energy: -116.320081 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -405.055863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.055863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.177080 (E_RNA) where: Base-Base interactions energy: -276.483 where: short stacking energy: -108.969 Base-Backbone interact. energy: -1.352 local terms energy: -131.341643 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -379.226275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.226275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.086158 (E_RNA) where: Base-Base interactions energy: -261.600 where: short stacking energy: -117.520 Base-Backbone interact. energy: 0.615 local terms energy: -122.101478 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -319.688856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.688856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.244639 (E_RNA) where: Base-Base interactions energy: -211.686 where: short stacking energy: -88.672 Base-Backbone interact. energy: -0.330 local terms energy: -109.228633 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -336.809831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.809831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.916623 (E_RNA) where: Base-Base interactions energy: -220.596 where: short stacking energy: -101.868 Base-Backbone interact. energy: -0.049 local terms energy: -124.271171 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -28.702 Dist. restrs. and SS energy: 8.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -322.899901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.899901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.184856 (E_RNA) where: Base-Base interactions energy: -206.880 where: short stacking energy: -97.420 Base-Backbone interact. energy: 0.250 local terms energy: -118.554935 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -30.942 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: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -298.045568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.045568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.699812 (E_RNA) where: Base-Base interactions energy: -198.357 where: short stacking energy: -79.533 Base-Backbone interact. energy: -0.398 local terms energy: -102.945326 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -22.977 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: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -428.272071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.272071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.434029 (E_RNA) where: Base-Base interactions energy: -293.841 where: short stacking energy: -116.365 Base-Backbone interact. energy: -2.332 local terms energy: -132.261063 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -33.093 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: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -421.135264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.135264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.224407 (E_RNA) where: Base-Base interactions energy: -290.184 where: short stacking energy: -120.099 Base-Backbone interact. energy: -0.049 local terms energy: -133.991458 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -408.446847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.446847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.119091 (E_RNA) where: Base-Base interactions energy: -275.215 where: short stacking energy: -127.403 Base-Backbone interact. energy: -2.138 local terms energy: -131.766490 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -372.432853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.432853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.600308 (E_RNA) where: Base-Base interactions energy: -243.263 where: short stacking energy: -117.302 Base-Backbone interact. energy: -0.123 local terms energy: -129.214858 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -31.936 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: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -395.195638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.195638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.558966 (E_RNA) where: Base-Base interactions energy: -267.728 where: short stacking energy: -119.693 Base-Backbone interact. energy: -0.029 local terms energy: -129.801715 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -383.115445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.115445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.813289 (E_RNA) where: Base-Base interactions energy: -250.586 where: short stacking energy: -108.761 Base-Backbone interact. energy: -1.216 local terms energy: -135.011908 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -366.690505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.690505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.469948 (E_RNA) where: Base-Base interactions energy: -257.305 where: short stacking energy: -101.685 Base-Backbone interact. energy: -0.944 local terms energy: -111.220918 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -25.962 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -312.113709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.113709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.558047 (E_RNA) where: Base-Base interactions energy: -199.468 where: short stacking energy: -75.780 Base-Backbone interact. energy: -0.107 local terms energy: -114.982817 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -22.007 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -335.123010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.123010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.812043 (E_RNA) where: Base-Base interactions energy: -229.516 where: short stacking energy: -81.338 Base-Backbone interact. energy: -0.729 local terms energy: -110.566833 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -24.613 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -310.918501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.918501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.251791 (E_RNA) where: Base-Base interactions energy: -209.712 where: short stacking energy: -99.023 Base-Backbone interact. energy: -0.066 local terms energy: -101.474237 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -21.792 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: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -437.600350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.600350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.821866 (E_RNA) where: Base-Base interactions energy: -295.006 where: short stacking energy: -129.252 Base-Backbone interact. energy: -1.637 local terms energy: -142.178360 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -421.131281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.131281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.811170 (E_RNA) where: Base-Base interactions energy: -284.297 where: short stacking energy: -122.266 Base-Backbone interact. energy: -0.583 local terms energy: -139.931028 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -417.209861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.209861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.820067 (E_RNA) where: Base-Base interactions energy: -286.586 where: short stacking energy: -122.614 Base-Backbone interact. energy: -0.415 local terms energy: -133.818825 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -39.611 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: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -405.933643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.933643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.212079 (E_RNA) where: Base-Base interactions energy: -273.477 where: short stacking energy: -121.850 Base-Backbone interact. energy: -1.757 local terms energy: -133.978008 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -367.018084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.018084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.278843 (E_RNA) where: Base-Base interactions energy: -240.081 where: short stacking energy: -113.556 Base-Backbone interact. energy: 0.107 local terms energy: -127.305491 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -379.279298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.279298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.673199 (E_RNA) where: Base-Base interactions energy: -258.397 where: short stacking energy: -110.818 Base-Backbone interact. energy: -0.875 local terms energy: -123.400970 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -372.231242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.231242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.080234 (E_RNA) where: Base-Base interactions energy: -248.760 where: short stacking energy: -99.597 Base-Backbone interact. energy: -0.345 local terms energy: -125.974863 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -34.226 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: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -350.167634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.167634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.463810 (E_RNA) where: Base-Base interactions energy: -239.023 where: short stacking energy: -99.064 Base-Backbone interact. energy: -0.241 local terms energy: -115.199613 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -29.382 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -312.708019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.708019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.769452 (E_RNA) where: Base-Base interactions energy: -213.057 where: short stacking energy: -97.731 Base-Backbone interact. energy: 0.022 local terms energy: -99.734974 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -27.521 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: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -293.635281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.635281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.501365 (E_RNA) where: Base-Base interactions energy: -200.813 where: short stacking energy: -84.757 Base-Backbone interact. energy: -0.169 local terms energy: -94.519776 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -8.716 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -434.843521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.843521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.587304 (E_RNA) where: Base-Base interactions energy: -300.282 where: short stacking energy: -113.307 Base-Backbone interact. energy: -1.718 local terms energy: -133.587296 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -416.405619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.405619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.696827 (E_RNA) where: Base-Base interactions energy: -283.507 where: short stacking energy: -127.923 Base-Backbone interact. energy: 0.331 local terms energy: -135.520537 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -415.566789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.566789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.392418 (E_RNA) where: Base-Base interactions energy: -287.450 where: short stacking energy: -120.653 Base-Backbone interact. energy: 1.125 local terms energy: -132.067260 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -31.558 Dist. restrs. and SS energy: 2.826 (S_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: 168 Temperature: 1.050000 Total energy: -403.018218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.018218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.484716 (E_RNA) where: Base-Base interactions energy: -276.564 where: short stacking energy: -116.663 Base-Backbone interact. energy: -0.729 local terms energy: -129.191328 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 3.466 (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: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -401.266536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.266536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.108252 (E_RNA) where: Base-Base interactions energy: -260.977 where: short stacking energy: -120.307 Base-Backbone interact. energy: -0.310 local terms energy: -143.821466 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -33.778 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -354.490704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.490704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.971220 (E_RNA) where: Base-Base interactions energy: -241.022 where: short stacking energy: -108.252 Base-Backbone interact. energy: -0.314 local terms energy: -113.634796 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -30.420 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: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -364.119226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.119226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.779985 (E_RNA) where: Base-Base interactions energy: -240.413 where: short stacking energy: -96.826 Base-Backbone interact. energy: -0.053 local terms energy: -124.313993 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -367.850643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.850643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.738330 (E_RNA) where: Base-Base interactions energy: -253.612 where: short stacking energy: -107.672 Base-Backbone interact. energy: -0.281 local terms energy: -116.845923 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: 2.888 (S_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: 168 Temperature: 1.300000 Total energy: -291.880949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.880949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.035648 (E_RNA) where: Base-Base interactions energy: -199.704 where: short stacking energy: -83.549 Base-Backbone interact. energy: -0.542 local terms energy: -96.790028 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -19.936 Dist. restrs. and SS energy: 5.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -312.445094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.445094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.305389 (E_RNA) where: Base-Base interactions energy: -198.258 where: short stacking energy: -92.645 Base-Backbone interact. energy: -0.013 local terms energy: -118.034539 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -25.594 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -436.653708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.653708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.379795 (E_RNA) where: Base-Base interactions energy: -299.985 where: short stacking energy: -123.476 Base-Backbone interact. energy: -0.709 local terms energy: -137.686324 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -421.257779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.257779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.943658 (E_RNA) where: Base-Base interactions energy: -282.133 where: short stacking energy: -116.367 Base-Backbone interact. energy: -1.453 local terms energy: -140.357781 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -404.991602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.991602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.008801 (E_RNA) where: Base-Base interactions energy: -270.145 where: short stacking energy: -121.503 Base-Backbone interact. energy: -0.242 local terms energy: -136.621491 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -35.790 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: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -412.206818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.206818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.998303 (E_RNA) where: Base-Base interactions energy: -285.637 where: short stacking energy: -119.063 Base-Backbone interact. energy: 0.250 local terms energy: -129.611033 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -403.787600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.787600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.617159 (E_RNA) where: Base-Base interactions energy: -284.107 where: short stacking energy: -122.183 Base-Backbone interact. energy: -0.292 local terms energy: -122.218008 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -36.229 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: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -352.261380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.261380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.563895 (E_RNA) where: Base-Base interactions energy: -244.598 where: short stacking energy: -89.862 Base-Backbone interact. energy: -0.133 local terms energy: -111.832660 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -346.476927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.476927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.870143 (E_RNA) where: Base-Base interactions energy: -243.173 where: short stacking energy: -107.077 Base-Backbone interact. energy: -0.050 local terms energy: -103.647137 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -26.274 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -378.432052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.432052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.232194 (E_RNA) where: Base-Base interactions energy: -263.042 where: short stacking energy: -106.639 Base-Backbone interact. energy: -0.403 local terms energy: -118.787276 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -32.947 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -294.160557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.160557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.489329 (E_RNA) where: Base-Base interactions energy: -180.300 where: short stacking energy: -78.789 Base-Backbone interact. energy: -0.291 local terms energy: -114.898232 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -25.761 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -316.561350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.561350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.556522 (E_RNA) where: Base-Base interactions energy: -197.577 where: short stacking energy: -88.602 Base-Backbone interact. energy: 0.703 local terms energy: -120.682918 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -26.864 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -438.345285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.345285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.437181 (E_RNA) where: Base-Base interactions energy: -307.809 where: short stacking energy: -120.504 Base-Backbone interact. energy: -2.049 local terms energy: -129.579223 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -417.300956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.300956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.666242 (E_RNA) where: Base-Base interactions energy: -290.501 where: short stacking energy: -115.926 Base-Backbone interact. energy: -0.211 local terms energy: -129.955101 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -32.118 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -415.832882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.832882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.560963 (E_RNA) where: Base-Base interactions energy: -284.765 where: short stacking energy: -122.746 Base-Backbone interact. energy: -1.901 local terms energy: -132.894810 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -399.677551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.677551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.458614 (E_RNA) where: Base-Base interactions energy: -283.969 where: short stacking energy: -131.154 Base-Backbone interact. energy: -0.118 local terms energy: -119.370928 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -4.624 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 3.781 (S_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: 170 Temperature: 1.100000 Total energy: -384.942148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.942148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.254564 (E_RNA) where: Base-Base interactions energy: -270.549 where: short stacking energy: -109.242 Base-Backbone interact. energy: 1.824 local terms energy: -119.529643 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -30.599 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -380.878550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.878550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.171473 (E_RNA) where: Base-Base interactions energy: -264.770 where: short stacking energy: -112.092 Base-Backbone interact. energy: -0.494 local terms energy: -118.906812 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -25.764 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -362.476664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.476664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.739954 (E_RNA) where: Base-Base interactions energy: -245.557 where: short stacking energy: -110.706 Base-Backbone interact. energy: -0.061 local terms energy: -120.122257 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -27.827 Dist. restrs. and SS energy: 3.263 (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: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -314.673378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.673378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.279880 (E_RNA) where: Base-Base interactions energy: -207.674 where: short stacking energy: -75.941 Base-Backbone interact. energy: -0.268 local terms energy: -110.337933 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -21.956 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -304.055547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.055547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.458386 (E_RNA) where: Base-Base interactions energy: -192.395 where: short stacking energy: -74.555 Base-Backbone interact. energy: -0.433 local terms energy: -112.631123 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -18.014 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -294.881913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.881913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.629763 (E_RNA) where: Base-Base interactions energy: -196.810 where: short stacking energy: -84.918 Base-Backbone interact. energy: -0.183 local terms energy: -99.637122 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -432.135522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.135522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.555215 (E_RNA) where: Base-Base interactions energy: -292.576 where: short stacking energy: -123.909 Base-Backbone interact. energy: -0.972 local terms energy: -140.007412 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -439.754412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.754412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.757717 (E_RNA) where: Base-Base interactions energy: -297.655 where: short stacking energy: -117.487 Base-Backbone interact. energy: -0.449 local terms energy: -144.653437 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -418.522885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.522885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.389415 (E_RNA) where: Base-Base interactions energy: -287.506 where: short stacking energy: -123.288 Base-Backbone interact. energy: -0.307 local terms energy: -134.576320 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -403.475412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.475412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.136088 (E_RNA) where: Base-Base interactions energy: -265.725 where: short stacking energy: -115.628 Base-Backbone interact. energy: -2.637 local terms energy: -138.774731 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -392.635344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.635344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.206347 (E_RNA) where: Base-Base interactions energy: -270.898 where: short stacking energy: -117.277 Base-Backbone interact. energy: -0.394 local terms energy: -121.914468 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -373.854880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.854880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.800711 (E_RNA) where: Base-Base interactions energy: -258.361 where: short stacking energy: -114.901 Base-Backbone interact. energy: -0.840 local terms energy: -117.600239 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -29.286 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -378.867454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.867454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.289975 (E_RNA) where: Base-Base interactions energy: -257.763 where: short stacking energy: -101.021 Base-Backbone interact. energy: -0.235 local terms energy: -122.292594 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -325.431735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.431735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.935229 (E_RNA) where: Base-Base interactions energy: -215.666 where: short stacking energy: -101.455 Base-Backbone interact. energy: -0.751 local terms energy: -109.518868 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -21.368 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: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -301.735498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.735498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.699973 (E_RNA) where: Base-Base interactions energy: -180.496 where: short stacking energy: -70.920 Base-Backbone interact. energy: -0.852 local terms energy: -122.352038 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -25.479 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -293.622303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.622303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.371138 (E_RNA) where: Base-Base interactions energy: -200.781 where: short stacking energy: -74.563 Base-Backbone interact. energy: 0.826 local terms energy: -94.415354 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -23.255 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -453.957748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.957748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.135677 (E_RNA) where: Base-Base interactions energy: -311.277 where: short stacking energy: -132.544 Base-Backbone interact. energy: -0.784 local terms energy: -144.074928 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 2.178 (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: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -414.078706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.078706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.101593 (E_RNA) where: Base-Base interactions energy: -288.525 where: short stacking energy: -115.136 Base-Backbone interact. energy: -0.952 local terms energy: -125.624853 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -32.709 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -417.169861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.169861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.963791 (E_RNA) where: Base-Base interactions energy: -277.142 where: short stacking energy: -107.808 Base-Backbone interact. energy: -0.595 local terms energy: -143.227186 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -417.374275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.374275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.995818 (E_RNA) where: Base-Base interactions energy: -278.196 where: short stacking energy: -120.946 Base-Backbone interact. energy: -0.075 local terms energy: -141.724650 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -382.977990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.977990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.070493 (E_RNA) where: Base-Base interactions energy: -259.745 where: short stacking energy: -105.337 Base-Backbone interact. energy: 0.298 local terms energy: -126.623488 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -33.698 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -379.010101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.010101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.046983 (E_RNA) where: Base-Base interactions energy: -260.291 where: short stacking energy: -97.692 Base-Backbone interact. energy: -0.214 local terms energy: -123.541775 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 5.037 (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: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -342.736855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.736855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.629295 (E_RNA) where: Base-Base interactions energy: -224.562 where: short stacking energy: -92.898 Base-Backbone interact. energy: 0.077 local terms energy: -119.143738 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -23.863 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -357.963329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.963329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.468783 (E_RNA) where: Base-Base interactions energy: -233.989 where: short stacking energy: -100.614 Base-Backbone interact. energy: -1.067 local terms energy: -126.412679 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -29.043 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -324.567663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.567663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.478552 (E_RNA) where: Base-Base interactions energy: -214.866 where: short stacking energy: -95.202 Base-Backbone interact. energy: -0.617 local terms energy: -109.994904 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -28.980 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: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -306.760844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.760844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.825718 (E_RNA) where: Base-Base interactions energy: -203.176 where: short stacking energy: -91.788 Base-Backbone interact. energy: -0.991 local terms energy: -106.659326 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -23.784 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -440.536412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.536412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.186613 (E_RNA) where: Base-Base interactions energy: -304.720 where: short stacking energy: -126.765 Base-Backbone interact. energy: -0.539 local terms energy: -137.927315 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -423.949969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.949969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.675456 (E_RNA) where: Base-Base interactions energy: -302.388 where: short stacking energy: -111.067 Base-Backbone interact. energy: -2.595 local terms energy: -119.692840 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -29.404 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -430.154184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.154184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.652883 (E_RNA) where: Base-Base interactions energy: -290.906 where: short stacking energy: -130.033 Base-Backbone interact. energy: -0.849 local terms energy: -141.898711 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -414.393161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.393161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.730571 (E_RNA) where: Base-Base interactions energy: -275.284 where: short stacking energy: -114.387 Base-Backbone interact. energy: -0.949 local terms energy: -142.498366 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -34.905 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -398.652478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.652478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.271438 (E_RNA) where: Base-Base interactions energy: -273.806 where: short stacking energy: -114.533 Base-Backbone interact. energy: -0.067 local terms energy: -129.398197 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -389.604443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.604443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.373020 (E_RNA) where: Base-Base interactions energy: -277.846 where: short stacking energy: -100.058 Base-Backbone interact. energy: -1.259 local terms energy: -113.267852 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -23.698 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -341.658258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.658258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.206655 (E_RNA) where: Base-Base interactions energy: -225.384 where: short stacking energy: -114.237 Base-Backbone interact. energy: -0.055 local terms energy: -118.767944 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -29.381 Dist. restrs. and SS energy: 2.548 (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: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -362.714035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.714035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.993165 (E_RNA) where: Base-Base interactions energy: -254.043 where: short stacking energy: -98.056 Base-Backbone interact. energy: 3.791 local terms energy: -113.741445 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -26.752 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -287.222586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.222586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.923155 (E_RNA) where: Base-Base interactions energy: -185.702 where: short stacking energy: -83.390 Base-Backbone interact. energy: -0.484 local terms energy: -106.736990 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -17.264 Dist. restrs. and SS energy: 5.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -304.954570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.954570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.798769 (E_RNA) where: Base-Base interactions energy: -203.680 where: short stacking energy: -95.434 Base-Backbone interact. energy: -0.994 local terms energy: -106.124183 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -23.323 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -444.400325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.400325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.048083 (E_RNA) where: Base-Base interactions energy: -296.068 where: short stacking energy: -122.520 Base-Backbone interact. energy: -1.309 local terms energy: -149.670358 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -411.652893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.652893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.840739 (E_RNA) where: Base-Base interactions energy: -286.644 where: short stacking energy: -117.766 Base-Backbone interact. energy: -0.213 local terms energy: -125.983944 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -30.512 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -415.644356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.644356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.211586 (E_RNA) where: Base-Base interactions energy: -289.564 where: short stacking energy: -130.103 Base-Backbone interact. energy: 1.347 local terms energy: -130.995370 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -417.800374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.800374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.166137 (E_RNA) where: Base-Base interactions energy: -286.164 where: short stacking energy: -120.344 Base-Backbone interact. energy: -0.947 local terms energy: -134.055136 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -398.641889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.641889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.921476 (E_RNA) where: Base-Base interactions energy: -279.670 where: short stacking energy: -119.215 Base-Backbone interact. energy: -0.159 local terms energy: -121.092579 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -30.757 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -387.393193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.393193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.828077 (E_RNA) where: Base-Base interactions energy: -264.941 where: short stacking energy: -102.068 Base-Backbone interact. energy: -0.666 local terms energy: -123.221288 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -27.290 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -343.989356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.989356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.687510 (E_RNA) where: Base-Base interactions energy: -227.871 where: short stacking energy: -105.966 Base-Backbone interact. energy: -0.669 local terms energy: -116.147229 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -28.484 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: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -322.630840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.630840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.892870 (E_RNA) where: Base-Base interactions energy: -224.775 where: short stacking energy: -83.085 Base-Backbone interact. energy: -0.714 local terms energy: -97.403751 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -22.129 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: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -321.188458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.188458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.655973 (E_RNA) where: Base-Base interactions energy: -205.468 where: short stacking energy: -99.306 Base-Backbone interact. energy: -0.190 local terms energy: -115.998108 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -26.928 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -286.844556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.844556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.429944 (E_RNA) where: Base-Base interactions energy: -184.148 where: short stacking energy: -76.151 Base-Backbone interact. energy: -0.340 local terms energy: -102.941862 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -453.735395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.735395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.121538 (E_RNA) where: Base-Base interactions energy: -311.179 where: short stacking energy: -130.476 Base-Backbone interact. energy: -0.359 local terms energy: -144.582636 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -420.568774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.568774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.167512 (E_RNA) where: Base-Base interactions energy: -291.491 where: short stacking energy: -129.759 Base-Backbone interact. energy: -0.177 local terms energy: -131.499115 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -405.627225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.627225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.342815 (E_RNA) where: Base-Base interactions energy: -282.795 where: short stacking energy: -106.209 Base-Backbone interact. energy: 0.575 local terms energy: -124.122520 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -32.582 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: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -408.723765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.723765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.919671 (E_RNA) where: Base-Base interactions energy: -275.806 where: short stacking energy: -118.384 Base-Backbone interact. energy: 0.783 local terms energy: -136.896899 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -412.667087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.667087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.803718 (E_RNA) where: Base-Base interactions energy: -280.253 where: short stacking energy: -117.045 Base-Backbone interact. energy: 0.393 local terms energy: -136.943801 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -394.596392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.596392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.651667 (E_RNA) where: Base-Base interactions energy: -265.343 where: short stacking energy: -119.696 Base-Backbone interact. energy: -1.694 local terms energy: -129.615033 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -336.586998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.586998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.586670 (E_RNA) where: Base-Base interactions energy: -220.746 where: short stacking energy: -107.911 Base-Backbone interact. energy: -0.542 local terms energy: -116.298986 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -342.183520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.183520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.344481 (E_RNA) where: Base-Base interactions energy: -227.298 where: short stacking energy: -107.127 Base-Backbone interact. energy: -0.855 local terms energy: -114.191301 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -21.441 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: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -317.335724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.335724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.564869 (E_RNA) where: Base-Base interactions energy: -211.326 where: short stacking energy: -100.979 Base-Backbone interact. energy: 0.473 local terms energy: -106.711637 where: bonds (distance) C4'-P energy: -11.323 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -25.068 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: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -269.288533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.288533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.762828 (E_RNA) where: Base-Base interactions energy: -173.492 where: short stacking energy: -63.905 Base-Backbone interact. energy: -0.637 local terms energy: -98.634030 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -15.435 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -420.251942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.251942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.981708 (E_RNA) where: Base-Base interactions energy: -288.843 where: short stacking energy: -135.616 Base-Backbone interact. energy: -0.078 local terms energy: -135.060763 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -451.043243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.043243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.885477 (E_RNA) where: Base-Base interactions energy: -314.104 where: short stacking energy: -128.605 Base-Backbone interact. energy: -1.794 local terms energy: -137.986820 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -418.260389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.260389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.166427 (E_RNA) where: Base-Base interactions energy: -283.513 where: short stacking energy: -123.254 Base-Backbone interact. energy: -1.307 local terms energy: -136.346092 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -33.046 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -409.866343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.866343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.545858 (E_RNA) where: Base-Base interactions energy: -285.947 where: short stacking energy: -116.512 Base-Backbone interact. energy: 0.451 local terms energy: -125.050150 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -402.971880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.971880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.114121 (E_RNA) where: Base-Base interactions energy: -273.757 where: short stacking energy: -120.602 Base-Backbone interact. energy: -1.673 local terms energy: -130.684162 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -39.410 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: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -384.215531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.215531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.505834 (E_RNA) where: Base-Base interactions energy: -274.997 where: short stacking energy: -106.905 Base-Backbone interact. energy: 0.511 local terms energy: -111.019727 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -340.218396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.218396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.158019 (E_RNA) where: Base-Base interactions energy: -205.276 where: short stacking energy: -96.530 Base-Backbone interact. energy: -0.625 local terms energy: -136.256911 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -29.133 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: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -322.532171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.532171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.238399 (E_RNA) where: Base-Base interactions energy: -210.667 where: short stacking energy: -101.105 Base-Backbone interact. energy: -0.156 local terms energy: -113.415125 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -298.321916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.321916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.680762 (E_RNA) where: Base-Base interactions energy: -202.243 where: short stacking energy: -82.232 Base-Backbone interact. energy: -0.850 local terms energy: -95.587467 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -19.699 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -294.155666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.155666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.102143 (E_RNA) where: Base-Base interactions energy: -190.024 where: short stacking energy: -85.063 Base-Backbone interact. energy: -0.439 local terms energy: -108.639327 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -422.587367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.587367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.574560 (E_RNA) where: Base-Base interactions energy: -291.019 where: short stacking energy: -122.608 Base-Backbone interact. energy: -0.332 local terms energy: -135.223759 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -448.175651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.175651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.694673 (E_RNA) where: Base-Base interactions energy: -319.193 where: short stacking energy: -124.709 Base-Backbone interact. energy: -2.951 local terms energy: -128.550483 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -416.951690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.951690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.342568 (E_RNA) where: Base-Base interactions energy: -284.807 where: short stacking energy: -135.258 Base-Backbone interact. energy: -0.220 local terms energy: -135.315767 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -417.932712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.932712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.940898 (E_RNA) where: Base-Base interactions energy: -277.443 where: short stacking energy: -118.568 Base-Backbone interact. energy: -1.518 local terms energy: -139.979802 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -40.667 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: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -390.365964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.365964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.912328 (E_RNA) where: Base-Base interactions energy: -270.929 where: short stacking energy: -106.542 Base-Backbone interact. energy: 2.429 local terms energy: -125.412574 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -400.408331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.408331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.217152 (E_RNA) where: Base-Base interactions energy: -285.395 where: short stacking energy: -110.709 Base-Backbone interact. energy: -0.180 local terms energy: -115.642126 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -30.053 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -340.974045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.974045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.777831 (E_RNA) where: Base-Base interactions energy: -222.673 where: short stacking energy: -111.923 Base-Backbone interact. energy: -1.239 local terms energy: -117.866211 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -313.514635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.514635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.104842 (E_RNA) where: Base-Base interactions energy: -211.352 where: short stacking energy: -88.609 Base-Backbone interact. energy: -0.515 local terms energy: -104.238603 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -19.447 Dist. restrs. and SS energy: 2.590 (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: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -318.743929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.743929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.519523 (E_RNA) where: Base-Base interactions energy: -201.791 where: short stacking energy: -88.869 Base-Backbone interact. energy: -0.864 local terms energy: -117.864721 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -23.509 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: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -285.439512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.439512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.248636 (E_RNA) where: Base-Base interactions energy: -187.483 where: short stacking energy: -70.962 Base-Backbone interact. energy: -0.360 local terms energy: -100.406205 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -18.202 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -445.746844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.746844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.972158 (E_RNA) where: Base-Base interactions energy: -303.397 where: short stacking energy: -135.679 Base-Backbone interact. energy: -0.512 local terms energy: -145.063054 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -408.384140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.384140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.726725 (E_RNA) where: Base-Base interactions energy: -282.418 where: short stacking energy: -127.756 Base-Backbone interact. energy: 0.153 local terms energy: -129.461940 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -33.029 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -404.501624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.501624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.721452 (E_RNA) where: Base-Base interactions energy: -275.906 where: short stacking energy: -118.707 Base-Backbone interact. energy: -1.333 local terms energy: -128.483316 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -410.840209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.840209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.671732 (E_RNA) where: Base-Base interactions energy: -277.523 where: short stacking energy: -124.811 Base-Backbone interact. energy: -1.367 local terms energy: -135.781928 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -404.087866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.087866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.021652 (E_RNA) where: Base-Base interactions energy: -278.524 where: short stacking energy: -123.626 Base-Backbone interact. energy: -0.809 local terms energy: -126.688395 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -30.541 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -373.014697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.014697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.761539 (E_RNA) where: Base-Base interactions energy: -255.719 where: short stacking energy: -102.123 Base-Backbone interact. energy: 2.512 local terms energy: -122.553893 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -335.146929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.146929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.474864 (E_RNA) where: Base-Base interactions energy: -215.086 where: short stacking energy: -95.753 Base-Backbone interact. energy: -0.772 local terms energy: -119.616240 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -29.642 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: 178 Temperature: 1.250000 Total energy: -321.457809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.457809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.805013 (E_RNA) where: Base-Base interactions energy: -213.282 where: short stacking energy: -90.592 Base-Backbone interact. energy: 3.339 local terms energy: -114.861513 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -25.529 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -316.378718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.378718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.185606 (E_RNA) where: Base-Base interactions energy: -209.959 where: short stacking energy: -103.897 Base-Backbone interact. energy: 0.760 local terms energy: -109.986721 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -31.364 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -317.588173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.588173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.117503 (E_RNA) where: Base-Base interactions energy: -208.571 where: short stacking energy: -91.505 Base-Backbone interact. energy: 1.607 local terms energy: -115.153943 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -450.141797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.141797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.349387 (E_RNA) where: Base-Base interactions energy: -307.666 where: short stacking energy: -139.462 Base-Backbone interact. energy: -0.643 local terms energy: -146.040646 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 4.208 (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: 179 Temperature: 0.950000 Total energy: -422.596069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.596069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.797606 (E_RNA) where: Base-Base interactions energy: -284.254 where: short stacking energy: -106.905 Base-Backbone interact. energy: -0.446 local terms energy: -139.098138 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -408.657489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.657489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.533486 (E_RNA) where: Base-Base interactions energy: -274.421 where: short stacking energy: -129.737 Base-Backbone interact. energy: -0.113 local terms energy: -137.999878 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -402.765718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.765718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.458307 (E_RNA) where: Base-Base interactions energy: -286.029 where: short stacking energy: -111.289 Base-Backbone interact. energy: 0.696 local terms energy: -121.125094 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -31.588 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -397.527150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.527150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.640756 (E_RNA) where: Base-Base interactions energy: -273.473 where: short stacking energy: -106.307 Base-Backbone interact. energy: -2.306 local terms energy: -124.861942 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 3.114 (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: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -389.472513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.472513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.241729 (E_RNA) where: Base-Base interactions energy: -274.009 where: short stacking energy: -118.006 Base-Backbone interact. energy: 0.505 local terms energy: -116.737149 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -343.730652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.730652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.267888 (E_RNA) where: Base-Base interactions energy: -228.030 where: short stacking energy: -98.317 Base-Backbone interact. energy: -0.089 local terms energy: -117.148580 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -26.149 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: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -320.893810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.893810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.569540 (E_RNA) where: Base-Base interactions energy: -205.431 where: short stacking energy: -93.188 Base-Backbone interact. energy: -0.078 local terms energy: -116.059986 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -31.430 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -313.955014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.955014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.300169 (E_RNA) where: Base-Base interactions energy: -205.072 where: short stacking energy: -90.449 Base-Backbone interact. energy: 0.097 local terms energy: -110.324833 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -21.217 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -284.831559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.831559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.435949 (E_RNA) where: Base-Base interactions energy: -185.899 where: short stacking energy: -85.337 Base-Backbone interact. energy: 1.153 local terms energy: -103.690774 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -456.230174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.230174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.637979 (E_RNA) where: Base-Base interactions energy: -318.770 where: short stacking energy: -131.898 Base-Backbone interact. energy: -1.129 local terms energy: -139.738939 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -427.807702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.807702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.653376 (E_RNA) where: Base-Base interactions energy: -288.402 where: short stacking energy: -105.403 Base-Backbone interact. energy: -0.644 local terms energy: -139.608108 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -30.691 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -400.464296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.464296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.414574 (E_RNA) where: Base-Base interactions energy: -270.680 where: short stacking energy: -110.561 Base-Backbone interact. energy: -0.134 local terms energy: -133.600542 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -32.284 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -391.202977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.202977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.168006 (E_RNA) where: Base-Base interactions energy: -264.489 where: short stacking energy: -116.762 Base-Backbone interact. energy: -0.227 local terms energy: -130.452107 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -28.745 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -389.912798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.912798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.155622 (E_RNA) where: Base-Base interactions energy: -273.307 where: short stacking energy: -111.574 Base-Backbone interact. energy: -0.170 local terms energy: -116.678780 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -379.413367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.413367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.894260 (E_RNA) where: Base-Base interactions energy: -266.585 where: short stacking energy: -112.707 Base-Backbone interact. energy: -0.156 local terms energy: -116.153024 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -348.595254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.595254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.200356 (E_RNA) where: Base-Base interactions energy: -222.551 where: short stacking energy: -106.214 Base-Backbone interact. energy: -0.418 local terms energy: -126.231964 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -29.176 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: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -333.792662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.792662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.288536 (E_RNA) where: Base-Base interactions energy: -222.342 where: short stacking energy: -99.946 Base-Backbone interact. energy: 0.378 local terms energy: -113.324931 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -25.582 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: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -307.958579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.958579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.176555 (E_RNA) where: Base-Base interactions energy: -208.770 where: short stacking energy: -84.056 Base-Backbone interact. energy: -1.057 local terms energy: -105.348877 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -15.182 Dist. restrs. and SS energy: 7.218 (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: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -279.117044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.117044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.414672 (E_RNA) where: Base-Base interactions energy: -206.481 where: short stacking energy: -68.089 Base-Backbone interact. energy: -0.351 local terms energy: -72.582720 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -17.302 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: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -436.808304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.808304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.350961 (E_RNA) where: Base-Base interactions energy: -297.812 where: short stacking energy: -127.066 Base-Backbone interact. energy: -1.042 local terms energy: -142.496131 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -422.201434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.201434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.243023 (E_RNA) where: Base-Base interactions energy: -292.830 where: short stacking energy: -120.219 Base-Backbone interact. energy: -1.791 local terms energy: -131.621804 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -32.258 Dist. restrs. and SS energy: 4.042 (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: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -430.340077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.340077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.828229 (E_RNA) where: Base-Base interactions energy: -296.747 where: short stacking energy: -123.255 Base-Backbone interact. energy: -0.422 local terms energy: -134.658452 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -417.997433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.997433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.706359 (E_RNA) where: Base-Base interactions energy: -288.401 where: short stacking energy: -137.402 Base-Backbone interact. energy: -0.039 local terms energy: -133.266443 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -393.720356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.720356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.117903 (E_RNA) where: Base-Base interactions energy: -281.861 where: short stacking energy: -122.653 Base-Backbone interact. energy: 0.367 local terms energy: -116.624423 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -32.068 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -379.397130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.397130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.400330 (E_RNA) where: Base-Base interactions energy: -266.469 where: short stacking energy: -115.041 Base-Backbone interact. energy: -0.622 local terms energy: -116.309916 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -27.748 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -338.436910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.436910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.372230 (E_RNA) where: Base-Base interactions energy: -228.541 where: short stacking energy: -98.227 Base-Backbone interact. energy: -0.866 local terms energy: -109.965025 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -322.969808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.969808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.007565 (E_RNA) where: Base-Base interactions energy: -205.832 where: short stacking energy: -88.476 Base-Backbone interact. energy: -0.345 local terms energy: -117.830269 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -18.340 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: 181 Temperature: 1.300000 Total energy: -327.548004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.548004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.244459 (E_RNA) where: Base-Base interactions energy: -219.839 where: short stacking energy: -91.851 Base-Backbone interact. energy: 0.325 local terms energy: -113.729691 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -304.230147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.230147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.425135 (E_RNA) where: Base-Base interactions energy: -204.556 where: short stacking energy: -85.152 Base-Backbone interact. energy: 1.936 local terms energy: -102.804782 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -22.165 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: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -457.714797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.714797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.301852 (E_RNA) where: Base-Base interactions energy: -319.168 where: short stacking energy: -135.552 Base-Backbone interact. energy: -0.415 local terms energy: -141.719574 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: 3.587 (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: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -414.215334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.215334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.077850 (E_RNA) where: Base-Base interactions energy: -294.224 where: short stacking energy: -129.540 Base-Backbone interact. energy: -0.036 local terms energy: -123.817683 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -422.040795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.040795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.921313 (E_RNA) where: Base-Base interactions energy: -285.465 where: short stacking energy: -115.246 Base-Backbone interact. energy: 1.041 local terms energy: -138.496692 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -412.604394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.604394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.559838 (E_RNA) where: Base-Base interactions energy: -285.061 where: short stacking energy: -130.722 Base-Backbone interact. energy: -0.973 local terms energy: -131.525162 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -374.679767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.679767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.980786 (E_RNA) where: Base-Base interactions energy: -257.857 where: short stacking energy: -109.571 Base-Backbone interact. energy: -0.227 local terms energy: -121.895922 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -33.357 Dist. restrs. and SS energy: 5.301 (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: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -392.891564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.891564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.890627 (E_RNA) where: Base-Base interactions energy: -279.073 where: short stacking energy: -119.359 Base-Backbone interact. energy: -0.635 local terms energy: -117.182757 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -29.143 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -340.385507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.385507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.393943 (E_RNA) where: Base-Base interactions energy: -218.096 where: short stacking energy: -103.520 Base-Backbone interact. energy: -0.264 local terms energy: -125.033831 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -31.801 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -318.202666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.202666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.354119 (E_RNA) where: Base-Base interactions energy: -200.836 where: short stacking energy: -97.930 Base-Backbone interact. energy: -1.659 local terms energy: -116.858490 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -328.457174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.457174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.151321 (E_RNA) where: Base-Base interactions energy: -221.845 where: short stacking energy: -95.268 Base-Backbone interact. energy: -0.134 local terms energy: -111.172314 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -30.321 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -283.357431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.357431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.400650 (E_RNA) where: Base-Base interactions energy: -190.482 where: short stacking energy: -84.268 Base-Backbone interact. energy: -0.156 local terms energy: -93.762188 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -16.747 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -460.792146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.792146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.545118 (E_RNA) where: Base-Base interactions energy: -315.958 where: short stacking energy: -128.697 Base-Backbone interact. energy: -0.592 local terms energy: -146.995087 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 2.753 (S_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: 183 Temperature: 0.950000 Total energy: -428.831006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.831006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.810525 (E_RNA) where: Base-Base interactions energy: -303.281 where: short stacking energy: -124.177 Base-Backbone interact. energy: -0.875 local terms energy: -125.654442 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -409.517682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.517682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.325583 (E_RNA) where: Base-Base interactions energy: -283.029 where: short stacking energy: -131.058 Base-Backbone interact. energy: 0.786 local terms energy: -131.082932 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -31.499 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -419.167444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.167444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.936625 (E_RNA) where: Base-Base interactions energy: -280.140 where: short stacking energy: -118.373 Base-Backbone interact. energy: -1.082 local terms energy: -141.714895 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -377.574877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.574877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.844731 (E_RNA) where: Base-Base interactions energy: -257.426 where: short stacking energy: -105.583 Base-Backbone interact. energy: -0.156 local terms energy: -124.263582 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -27.399 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -382.440566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.440566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.699703 (E_RNA) where: Base-Base interactions energy: -256.971 where: short stacking energy: -113.575 Base-Backbone interact. energy: -0.767 local terms energy: -128.962471 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 4.259 (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: 183 Temperature: 1.200000 Total energy: -335.627024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.627024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.134444 (E_RNA) where: Base-Base interactions energy: -226.585 where: short stacking energy: -109.140 Base-Backbone interact. energy: 1.056 local terms energy: -110.605360 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -31.409 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -328.262430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.262430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.937624 (E_RNA) where: Base-Base interactions energy: -221.874 where: short stacking energy: -93.839 Base-Backbone interact. energy: 1.317 local terms energy: -108.381061 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -302.345388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.345388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.738458 (E_RNA) where: Base-Base interactions energy: -193.367 where: short stacking energy: -85.696 Base-Backbone interact. energy: -0.349 local terms energy: -110.022410 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -22.200 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -289.533371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.533371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.919587 (E_RNA) where: Base-Base interactions energy: -206.073 where: short stacking energy: -90.363 Base-Backbone interact. energy: 7.427 local terms energy: -91.273342 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -27.430 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: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -444.136380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.136380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.687291 (E_RNA) where: Base-Base interactions energy: -301.192 where: short stacking energy: -126.601 Base-Backbone interact. energy: -0.536 local terms energy: -143.958605 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -411.491500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.491500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.413488 (E_RNA) where: Base-Base interactions energy: -277.137 where: short stacking energy: -105.237 Base-Backbone interact. energy: -0.938 local terms energy: -135.337784 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -32.521 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -403.051307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.051307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.877172 (E_RNA) where: Base-Base interactions energy: -273.192 where: short stacking energy: -120.446 Base-Backbone interact. energy: -1.001 local terms energy: -132.683996 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -412.337873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.337873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.396464 (E_RNA) where: Base-Base interactions energy: -282.349 where: short stacking energy: -112.872 Base-Backbone interact. energy: -0.710 local terms energy: -133.337314 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 4.059 (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: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -395.304766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.304766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.192755 (E_RNA) where: Base-Base interactions energy: -266.245 where: short stacking energy: -126.582 Base-Backbone interact. energy: -0.715 local terms energy: -132.233010 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -374.658625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.658625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.174366 (E_RNA) where: Base-Base interactions energy: -247.982 where: short stacking energy: -110.287 Base-Backbone interact. energy: -0.670 local terms energy: -129.522587 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -31.417 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: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -332.211403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.211403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.270611 (E_RNA) where: Base-Base interactions energy: -233.475 where: short stacking energy: -103.022 Base-Backbone interact. energy: -1.492 local terms energy: -97.303733 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -25.572 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: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -304.994854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.994854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.840033 (E_RNA) where: Base-Base interactions energy: -201.078 where: short stacking energy: -83.017 Base-Backbone interact. energy: -1.029 local terms energy: -103.733465 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -18.798 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -306.841743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.841743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.263630 (E_RNA) where: Base-Base interactions energy: -196.074 where: short stacking energy: -90.189 Base-Backbone interact. energy: -0.668 local terms energy: -110.520785 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -296.609723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.609723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.318918 (E_RNA) where: Base-Base interactions energy: -197.820 where: short stacking energy: -74.677 Base-Backbone interact. energy: -0.918 local terms energy: -99.580397 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -18.260 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: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -454.883647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.883647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.250900 (E_RNA) where: Base-Base interactions energy: -317.246 where: short stacking energy: -120.981 Base-Backbone interact. energy: -1.605 local terms energy: -136.399558 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -427.043382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.043382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.750531 (E_RNA) where: Base-Base interactions energy: -284.199 where: short stacking energy: -128.081 Base-Backbone interact. energy: -0.259 local terms energy: -144.292643 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -400.287065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.287065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.634328 (E_RNA) where: Base-Base interactions energy: -278.107 where: short stacking energy: -122.849 Base-Backbone interact. energy: -0.720 local terms energy: -124.807846 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -32.819 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -401.236395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.236395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.590019 (E_RNA) where: Base-Base interactions energy: -283.306 where: short stacking energy: -113.759 Base-Backbone interact. energy: -0.318 local terms energy: -120.965571 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -31.452 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -389.480046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.480046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.367467 (E_RNA) where: Base-Base interactions energy: -262.335 where: short stacking energy: -114.227 Base-Backbone interact. energy: -0.140 local terms energy: -129.892421 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -30.487 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: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -339.200475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.200475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.934787 (E_RNA) where: Base-Base interactions energy: -222.747 where: short stacking energy: -88.252 Base-Backbone interact. energy: -1.395 local terms energy: -116.792167 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -24.612 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -374.557191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.557191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.947934 (E_RNA) where: Base-Base interactions energy: -252.195 where: short stacking energy: -110.302 Base-Backbone interact. energy: 0.983 local terms energy: -125.735602 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -331.141152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.141152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.616293 (E_RNA) where: Base-Base interactions energy: -217.233 where: short stacking energy: -89.738 Base-Backbone interact. energy: -3.048 local terms energy: -111.335049 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -26.767 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: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -300.500478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.500478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.276874 (E_RNA) where: Base-Base interactions energy: -195.740 where: short stacking energy: -85.027 Base-Backbone interact. energy: -0.314 local terms energy: -106.222591 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -21.051 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: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -314.591026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.591026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.068238 (E_RNA) where: Base-Base interactions energy: -211.043 where: short stacking energy: -77.608 Base-Backbone interact. energy: -0.212 local terms energy: -103.813704 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -435.701298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.701298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.860706 (E_RNA) where: Base-Base interactions energy: -298.111 where: short stacking energy: -122.574 Base-Backbone interact. energy: -0.375 local terms energy: -137.374753 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -36.271 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: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -433.017937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.017937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.551898 (E_RNA) where: Base-Base interactions energy: -301.538 where: short stacking energy: -128.552 Base-Backbone interact. energy: -0.147 local terms energy: -131.866792 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -411.868851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.868851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.491711 (E_RNA) where: Base-Base interactions energy: -280.673 where: short stacking energy: -130.727 Base-Backbone interact. energy: -0.077 local terms energy: -134.742050 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 3.623 (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: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -397.805881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.805881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.914943 (E_RNA) where: Base-Base interactions energy: -271.164 where: short stacking energy: -110.766 Base-Backbone interact. energy: -0.615 local terms energy: -131.135346 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -32.759 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -392.622655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.622655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.885077 (E_RNA) where: Base-Base interactions energy: -275.413 where: short stacking energy: -113.888 Base-Backbone interact. energy: -2.030 local terms energy: -118.442197 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -342.881471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.881471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.986281 (E_RNA) where: Base-Base interactions energy: -239.684 where: short stacking energy: -106.078 Base-Backbone interact. energy: -0.524 local terms energy: -109.778171 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: 7.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -399.727217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.727217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.023061 (E_RNA) where: Base-Base interactions energy: -272.491 where: short stacking energy: -120.083 Base-Backbone interact. energy: -0.083 local terms energy: -130.449056 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -346.030278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.030278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.160864 (E_RNA) where: Base-Base interactions energy: -226.972 where: short stacking energy: -95.291 Base-Backbone interact. energy: -0.073 local terms energy: -120.116300 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -23.979 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -307.379994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.379994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.662496 (E_RNA) where: Base-Base interactions energy: -205.910 where: short stacking energy: -92.854 Base-Backbone interact. energy: -2.284 local terms energy: -99.468265 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -17.930 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: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -302.365747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.365747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.460468 (E_RNA) where: Base-Base interactions energy: -184.329 where: short stacking energy: -83.262 Base-Backbone interact. energy: -1.048 local terms energy: -118.083065 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -26.326 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -443.567150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.567150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.185750 (E_RNA) where: Base-Base interactions energy: -308.117 where: short stacking energy: -124.380 Base-Backbone interact. energy: 0.019 local terms energy: -137.087572 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -428.969789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.969789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.924993 (E_RNA) where: Base-Base interactions energy: -294.216 where: short stacking energy: -123.410 Base-Backbone interact. energy: -1.693 local terms energy: -136.016336 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -413.817371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.817371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.251917 (E_RNA) where: Base-Base interactions energy: -286.353 where: short stacking energy: -115.380 Base-Backbone interact. energy: -2.185 local terms energy: -126.713911 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -405.756386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.756386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.351546 (E_RNA) where: Base-Base interactions energy: -280.513 where: short stacking energy: -128.563 Base-Backbone interact. energy: -0.717 local terms energy: -128.121913 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 3.595 (S_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: 187 Temperature: 1.100000 Total energy: -395.255403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.255403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.698713 (E_RNA) where: Base-Base interactions energy: -269.439 where: short stacking energy: -122.348 Base-Backbone interact. energy: 0.839 local terms energy: -130.098867 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -389.113132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.113132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.133114 (E_RNA) where: Base-Base interactions energy: -260.500 where: short stacking energy: -110.868 Base-Backbone interact. energy: -0.470 local terms energy: -132.163008 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -346.756780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.756780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.092126 (E_RNA) where: Base-Base interactions energy: -236.125 where: short stacking energy: -96.732 Base-Backbone interact. energy: -0.171 local terms energy: -111.796030 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -25.979 Dist. restrs. and SS energy: 1.335 (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: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -312.176847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.176847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.248852 (E_RNA) where: Base-Base interactions energy: -203.764 where: short stacking energy: -82.363 Base-Backbone interact. energy: -1.511 local terms energy: -108.973761 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -22.782 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -324.638310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.638310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.789676 (E_RNA) where: Base-Base interactions energy: -210.520 where: short stacking energy: -89.029 Base-Backbone interact. energy: -0.908 local terms energy: -113.361584 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -31.235 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: 187 Temperature: 1.350000 Total energy: -347.914280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.914280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.698431 (E_RNA) where: Base-Base interactions energy: -227.163 where: short stacking energy: -89.267 Base-Backbone interact. energy: -0.352 local terms energy: -124.183481 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -26.787 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -432.479653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.479653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.268390 (E_RNA) where: Base-Base interactions energy: -301.861 where: short stacking energy: -116.354 Base-Backbone interact. energy: -1.072 local terms energy: -130.335510 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -31.509 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: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -422.890285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.890285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.103910 (E_RNA) where: Base-Base interactions energy: -288.022 where: short stacking energy: -125.880 Base-Backbone interact. energy: -1.772 local terms energy: -135.310646 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -412.019036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.019036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.662510 (E_RNA) where: Base-Base interactions energy: -287.948 where: short stacking energy: -114.218 Base-Backbone interact. energy: -0.531 local terms energy: -124.183645 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -32.804 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: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -405.999622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.999622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.584445 (E_RNA) where: Base-Base interactions energy: -273.005 where: short stacking energy: -129.269 Base-Backbone interact. energy: -0.485 local terms energy: -136.095078 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -387.687050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.687050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.486149 (E_RNA) where: Base-Base interactions energy: -269.518 where: short stacking energy: -109.161 Base-Backbone interact. energy: -0.209 local terms energy: -121.759167 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -392.812496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.812496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.570491 (E_RNA) where: Base-Base interactions energy: -271.644 where: short stacking energy: -115.680 Base-Backbone interact. energy: -1.000 local terms energy: -123.926881 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -32.184 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -323.199843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.199843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.590576 (E_RNA) where: Base-Base interactions energy: -220.219 where: short stacking energy: -94.175 Base-Backbone interact. energy: -0.168 local terms energy: -105.203403 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -21.139 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -304.433521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.433521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.695660 (E_RNA) where: Base-Base interactions energy: -199.068 where: short stacking energy: -79.020 Base-Backbone interact. energy: -0.805 local terms energy: -104.823067 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -17.610 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: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -345.957439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.957439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.972344 (E_RNA) where: Base-Base interactions energy: -249.795 where: short stacking energy: -94.833 Base-Backbone interact. energy: -0.185 local terms energy: -99.992149 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -24.233 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -287.620326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.620326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.564451 (E_RNA) where: Base-Base interactions energy: -202.319 where: short stacking energy: -88.473 Base-Backbone interact. energy: -0.152 local terms energy: -88.093522 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -17.178 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -449.626902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.626902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.066095 (E_RNA) where: Base-Base interactions energy: -307.456 where: short stacking energy: -118.633 Base-Backbone interact. energy: -1.177 local terms energy: -141.433490 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -34.804 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: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -419.566856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.566856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.005994 (E_RNA) where: Base-Base interactions energy: -281.822 where: short stacking energy: -114.923 Base-Backbone interact. energy: -0.705 local terms energy: -137.479269 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -33.088 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: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -406.525334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.525334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.154506 (E_RNA) where: Base-Base interactions energy: -280.120 where: short stacking energy: -119.818 Base-Backbone interact. energy: -0.329 local terms energy: -129.705512 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -401.843320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.843320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.444449 (E_RNA) where: Base-Base interactions energy: -278.603 where: short stacking energy: -119.254 Base-Backbone interact. energy: -0.969 local terms energy: -125.872187 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -384.244764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.244764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.577932 (E_RNA) where: Base-Base interactions energy: -270.531 where: short stacking energy: -107.461 Base-Backbone interact. energy: -1.179 local terms energy: -116.867262 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -29.027 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -391.956334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.956334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.171276 (E_RNA) where: Base-Base interactions energy: -271.351 where: short stacking energy: -121.943 Base-Backbone interact. energy: -0.253 local terms energy: -124.566578 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -359.876178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.876178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.414980 (E_RNA) where: Base-Base interactions energy: -235.773 where: short stacking energy: -112.094 Base-Backbone interact. energy: -0.513 local terms energy: -124.129475 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -370.380431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.380431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.302763 (E_RNA) where: Base-Base interactions energy: -251.210 where: short stacking energy: -98.357 Base-Backbone interact. energy: -1.264 local terms energy: -118.828636 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -25.867 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: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -310.079129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.079129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.573373 (E_RNA) where: Base-Base interactions energy: -208.418 where: short stacking energy: -99.575 Base-Backbone interact. energy: 0.189 local terms energy: -104.344469 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -289.105321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.105321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.558990 (E_RNA) where: Base-Base interactions energy: -180.026 where: short stacking energy: -74.530 Base-Backbone interact. energy: 0.052 local terms energy: -110.585047 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -17.583 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: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -436.810517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.810517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.204788 (E_RNA) where: Base-Base interactions energy: -299.284 where: short stacking energy: -118.873 Base-Backbone interact. energy: 1.812 local terms energy: -140.732587 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -418.522473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.522473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.079207 (E_RNA) where: Base-Base interactions energy: -276.211 where: short stacking energy: -113.304 Base-Backbone interact. energy: -1.166 local terms energy: -141.702241 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -405.044312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.044312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.903607 (E_RNA) where: Base-Base interactions energy: -275.180 where: short stacking energy: -121.327 Base-Backbone interact. energy: -1.644 local terms energy: -131.080146 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 2.859 (S_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: -407.976583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.976583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.010807 (E_RNA) where: Base-Base interactions energy: -287.470 where: short stacking energy: -125.336 Base-Backbone interact. energy: 0.242 local terms energy: -124.782237 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -399.636178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.636178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.010691 (E_RNA) where: Base-Base interactions energy: -280.245 where: short stacking energy: -117.142 Base-Backbone interact. energy: -2.516 local terms energy: -118.249966 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -27.551 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -390.323281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.323281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.613707 (E_RNA) where: Base-Base interactions energy: -259.794 where: short stacking energy: -106.530 Base-Backbone interact. energy: -0.444 local terms energy: -133.375794 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 3.290 (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: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -350.256678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.256678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.822345 (E_RNA) where: Base-Base interactions energy: -238.059 where: short stacking energy: -109.090 Base-Backbone interact. energy: -0.024 local terms energy: -116.738529 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -24.902 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -331.226525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.226525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.537876 (E_RNA) where: Base-Base interactions energy: -216.093 where: short stacking energy: -93.495 Base-Backbone interact. energy: -1.285 local terms energy: -115.159914 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -23.273 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -312.140615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.140615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.075695 (E_RNA) where: Base-Base interactions energy: -208.020 where: short stacking energy: -86.935 Base-Backbone interact. energy: -0.104 local terms energy: -106.951247 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -25.090 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -302.247562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.247562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.367946 (E_RNA) where: Base-Base interactions energy: -213.689 where: short stacking energy: -100.200 Base-Backbone interact. energy: -1.613 local terms energy: -89.066288 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -9.592 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -26.021 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -430.350895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.350895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.305488 (E_RNA) where: Base-Base interactions energy: -298.624 where: short stacking energy: -111.632 Base-Backbone interact. energy: -0.824 local terms energy: -131.857159 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -435.051077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.051077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.542018 (E_RNA) where: Base-Base interactions energy: -295.735 where: short stacking energy: -129.638 Base-Backbone interact. energy: -0.329 local terms energy: -142.478508 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -429.030481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.030481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.962724 (E_RNA) where: Base-Base interactions energy: -294.467 where: short stacking energy: -121.505 Base-Backbone interact. energy: -0.148 local terms energy: -135.347815 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -394.926327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.926327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.507609 (E_RNA) where: Base-Base interactions energy: -278.679 where: short stacking energy: -112.065 Base-Backbone interact. energy: -0.870 local terms energy: -118.959452 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -27.453 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -390.732979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.732979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.497933 (E_RNA) where: Base-Base interactions energy: -266.123 where: short stacking energy: -110.910 Base-Backbone interact. energy: -0.751 local terms energy: -127.623882 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -27.796 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -376.185327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.185327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.764380 (E_RNA) where: Base-Base interactions energy: -265.291 where: short stacking energy: -110.336 Base-Backbone interact. energy: -0.403 local terms energy: -115.070573 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -367.368184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.368184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.323033 (E_RNA) where: Base-Base interactions energy: -245.000 where: short stacking energy: -103.233 Base-Backbone interact. energy: -0.228 local terms energy: -123.094691 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -31.075 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: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -320.186787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.186787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.327435 (E_RNA) where: Base-Base interactions energy: -206.438 where: short stacking energy: -82.543 Base-Backbone interact. energy: 2.397 local terms energy: -116.286238 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -30.286 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: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -306.188175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.188175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.963420 (E_RNA) where: Base-Base interactions energy: -198.786 where: short stacking energy: -90.760 Base-Backbone interact. energy: -0.107 local terms energy: -108.070826 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -24.057 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -295.322413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.322413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.277588 (E_RNA) where: Base-Base interactions energy: -212.074 where: short stacking energy: -93.587 Base-Backbone interact. energy: 3.203 local terms energy: -89.406764 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -8.725 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -23.681 Dist. restrs. and SS energy: 2.955 (S_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: 192 Temperature: 0.900000 Total energy: -437.073264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.073264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.214951 (E_RNA) where: Base-Base interactions energy: -305.265 where: short stacking energy: -115.249 Base-Backbone interact. energy: -3.336 local terms energy: -129.613806 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -413.197638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.197638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.719062 (E_RNA) where: Base-Base interactions energy: -280.187 where: short stacking energy: -126.012 Base-Backbone interact. energy: -0.135 local terms energy: -135.397178 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -32.713 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -407.938615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.938615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.410156 (E_RNA) where: Base-Base interactions energy: -286.975 where: short stacking energy: -125.749 Base-Backbone interact. energy: 0.047 local terms energy: -124.481409 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -28.488 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -396.363255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.363255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.394593 (E_RNA) where: Base-Base interactions energy: -271.257 where: short stacking energy: -113.522 Base-Backbone interact. energy: -0.506 local terms energy: -125.631073 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -28.979 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -401.395882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.395882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.591023 (E_RNA) where: Base-Base interactions energy: -270.558 where: short stacking energy: -104.863 Base-Backbone interact. energy: -0.244 local terms energy: -131.789529 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -29.873 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: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -384.681003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.681003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.585057 (E_RNA) where: Base-Base interactions energy: -261.064 where: short stacking energy: -111.766 Base-Backbone interact. energy: -0.664 local terms energy: -126.857513 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -361.062739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.062739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.202012 (E_RNA) where: Base-Base interactions energy: -255.736 where: short stacking energy: -99.031 Base-Backbone interact. energy: -0.543 local terms energy: -105.922968 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -25.766 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -299.699061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.699061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.084198 (E_RNA) where: Base-Base interactions energy: -196.291 where: short stacking energy: -87.828 Base-Backbone interact. energy: -1.638 local terms energy: -103.154606 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -23.598 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -310.938462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.938462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.583715 (E_RNA) where: Base-Base interactions energy: -214.593 where: short stacking energy: -102.845 Base-Backbone interact. energy: 0.404 local terms energy: -97.395177 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -6.043 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -290.115108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.115108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.375520 (E_RNA) where: Base-Base interactions energy: -204.618 where: short stacking energy: -85.994 Base-Backbone interact. energy: -0.094 local terms energy: -86.663140 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -434.717396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.717396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.181590 (E_RNA) where: Base-Base interactions energy: -296.809 where: short stacking energy: -123.285 Base-Backbone interact. energy: -1.705 local terms energy: -136.667574 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -421.542644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.542644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.064796 (E_RNA) where: Base-Base interactions energy: -293.371 where: short stacking energy: -124.517 Base-Backbone interact. energy: 0.496 local terms energy: -132.190315 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -29.487 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -406.557117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.557117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.774365 (E_RNA) where: Base-Base interactions energy: -283.114 where: short stacking energy: -127.907 Base-Backbone interact. energy: -0.954 local terms energy: -125.705830 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -28.402 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -403.492763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.492763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.716631 (E_RNA) where: Base-Base interactions energy: -266.532 where: short stacking energy: -114.696 Base-Backbone interact. energy: -0.121 local terms energy: -137.063210 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -32.266 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: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -387.422208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.422208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.847284 (E_RNA) where: Base-Base interactions energy: -258.465 where: short stacking energy: -98.968 Base-Backbone interact. energy: -0.430 local terms energy: -128.951938 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -391.373230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.373230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.303831 (E_RNA) where: Base-Base interactions energy: -267.769 where: short stacking energy: -122.804 Base-Backbone interact. energy: -0.035 local terms energy: -127.499598 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 3.931 (S_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: 193 Temperature: 1.200000 Total energy: -359.345656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.345656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.218179 (E_RNA) where: Base-Base interactions energy: -240.580 where: short stacking energy: -116.421 Base-Backbone interact. energy: -0.175 local terms energy: -122.462728 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -32.025 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -311.169645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.169645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.644632 (E_RNA) where: Base-Base interactions energy: -203.555 where: short stacking energy: -89.326 Base-Backbone interact. energy: 4.795 local terms energy: -112.884925 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -20.687 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: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -327.516833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.516833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.117211 (E_RNA) where: Base-Base interactions energy: -210.053 where: short stacking energy: -94.329 Base-Backbone interact. energy: -1.225 local terms energy: -116.839833 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -28.636 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -314.327408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.327408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.274045 (E_RNA) where: Base-Base interactions energy: -209.157 where: short stacking energy: -93.599 Base-Backbone interact. energy: -0.232 local terms energy: -105.885008 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -20.492 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -432.178501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.178501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.261739 (E_RNA) where: Base-Base interactions energy: -296.533 where: short stacking energy: -125.466 Base-Backbone interact. energy: -1.601 local terms energy: -135.127577 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -411.436133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.436133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.707566 (E_RNA) where: Base-Base interactions energy: -284.213 where: short stacking energy: -128.013 Base-Backbone interact. energy: -0.627 local terms energy: -129.867239 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -426.009891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.009891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.100097 (E_RNA) where: Base-Base interactions energy: -298.473 where: short stacking energy: -115.216 Base-Backbone interact. energy: -0.858 local terms energy: -128.769293 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -392.240022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.240022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.276699 (E_RNA) where: Base-Base interactions energy: -269.997 where: short stacking energy: -107.966 Base-Backbone interact. energy: -0.296 local terms energy: -124.983883 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -378.150778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.150778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.399849 (E_RNA) where: Base-Base interactions energy: -263.722 where: short stacking energy: -105.476 Base-Backbone interact. energy: 1.873 local terms energy: -116.550883 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -28.339 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: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -380.694899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.694899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.752804 (E_RNA) where: Base-Base interactions energy: -251.504 where: short stacking energy: -109.578 Base-Backbone interact. energy: -0.940 local terms energy: -130.307826 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -369.969117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.969117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.984734 (E_RNA) where: Base-Base interactions energy: -247.678 where: short stacking energy: -115.372 Base-Backbone interact. energy: -0.211 local terms energy: -126.095914 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -320.185152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.185152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.312883 (E_RNA) where: Base-Base interactions energy: -202.745 where: short stacking energy: -87.036 Base-Backbone interact. energy: -1.820 local terms energy: -117.747715 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -25.375 Dist. restrs. and SS energy: 2.128 (S_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: 194 Temperature: 1.300000 Total energy: -342.298821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.298821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.916948 (E_RNA) where: Base-Base interactions energy: -228.225 where: short stacking energy: -109.254 Base-Backbone interact. energy: -2.227 local terms energy: -112.465219 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -28.817 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -323.911432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.911432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.049381 (E_RNA) where: Base-Base interactions energy: -214.576 where: short stacking energy: -85.917 Base-Backbone interact. energy: -0.124 local terms energy: -113.349390 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -437.895884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.895884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.147963 (E_RNA) where: Base-Base interactions energy: -308.486 where: short stacking energy: -117.013 Base-Backbone interact. energy: -0.682 local terms energy: -129.980234 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -426.750414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.750414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.118924 (E_RNA) where: Base-Base interactions energy: -283.218 where: short stacking energy: -120.245 Base-Backbone interact. energy: -0.839 local terms energy: -145.061938 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -409.954963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.954963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.539437 (E_RNA) where: Base-Base interactions energy: -276.312 where: short stacking energy: -122.519 Base-Backbone interact. energy: -0.037 local terms energy: -137.191319 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -31.299 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -397.835186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.835186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.794499 (E_RNA) where: Base-Base interactions energy: -280.023 where: short stacking energy: -117.586 Base-Backbone interact. energy: -0.225 local terms energy: -118.546997 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -31.893 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -390.030463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.030463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.716001 (E_RNA) where: Base-Base interactions energy: -262.020 where: short stacking energy: -115.206 Base-Backbone interact. energy: 1.399 local terms energy: -133.095356 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -392.856859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.856859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.694042 (E_RNA) where: Base-Base interactions energy: -273.298 where: short stacking energy: -110.734 Base-Backbone interact. energy: -0.889 local terms energy: -119.506966 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -29.372 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: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -374.545009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.545009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.912390 (E_RNA) where: Base-Base interactions energy: -270.258 where: short stacking energy: -119.570 Base-Backbone interact. energy: -0.966 local terms energy: -106.688116 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 3.367 (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: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -356.915111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.915111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.731111 (E_RNA) where: Base-Base interactions energy: -251.969 where: short stacking energy: -107.655 Base-Backbone interact. energy: -0.378 local terms energy: -107.384475 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -319.212380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.212380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.672280 (E_RNA) where: Base-Base interactions energy: -206.084 where: short stacking energy: -98.623 Base-Backbone interact. energy: -0.057 local terms energy: -114.531074 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -29.438 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: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -310.812950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.812950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.910241 (E_RNA) where: Base-Base interactions energy: -198.002 where: short stacking energy: -86.009 Base-Backbone interact. energy: -0.319 local terms energy: -116.588730 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -29.179 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -444.656910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.656910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.417295 (E_RNA) where: Base-Base interactions energy: -312.501 where: short stacking energy: -114.339 Base-Backbone interact. energy: -1.812 local terms energy: -131.104217 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -32.783 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -420.591336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.591336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.483972 (E_RNA) where: Base-Base interactions energy: -287.172 where: short stacking energy: -120.575 Base-Backbone interact. energy: -1.287 local terms energy: -133.024693 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -33.934 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -406.694359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.694359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.252267 (E_RNA) where: Base-Base interactions energy: -269.639 where: short stacking energy: -121.497 Base-Backbone interact. energy: -0.870 local terms energy: -139.743220 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -407.872929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.872929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.730165 (E_RNA) where: Base-Base interactions energy: -285.580 where: short stacking energy: -117.828 Base-Backbone interact. energy: -1.207 local terms energy: -121.942563 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -386.699354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.699354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.254359 (E_RNA) where: Base-Base interactions energy: -264.992 where: short stacking energy: -104.062 Base-Backbone interact. energy: -1.558 local terms energy: -122.703744 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -27.787 Dist. restrs. and SS energy: 2.555 (S_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: 196 Temperature: 1.150000 Total energy: -375.239370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.239370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.848914 (E_RNA) where: Base-Base interactions energy: -257.790 where: short stacking energy: -108.508 Base-Backbone interact. energy: -0.595 local terms energy: -118.464563 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -369.473558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.473558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.525110 (E_RNA) where: Base-Base interactions energy: -261.610 where: short stacking energy: -94.399 Base-Backbone interact. energy: 2.020 local terms energy: -110.935794 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -24.801 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -367.662666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.662666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.898056 (E_RNA) where: Base-Base interactions energy: -244.695 where: short stacking energy: -105.349 Base-Backbone interact. energy: -0.117 local terms energy: -126.086046 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 3.235 (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: 196 Temperature: 1.300000 Total energy: -358.954148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.954148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.149210 (E_RNA) where: Base-Base interactions energy: -251.130 where: short stacking energy: -96.238 Base-Backbone interact. energy: -1.744 local terms energy: -107.275760 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -29.025 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -309.346523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.346523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.072162 (E_RNA) where: Base-Base interactions energy: -204.873 where: short stacking energy: -89.007 Base-Backbone interact. energy: -0.188 local terms energy: -106.010675 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -437.084452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.084452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.678777 (E_RNA) where: Base-Base interactions energy: -300.256 where: short stacking energy: -128.357 Base-Backbone interact. energy: 0.654 local terms energy: -139.076612 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -32.313 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -427.246985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.246985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.616731 (E_RNA) where: Base-Base interactions energy: -299.186 where: short stacking energy: -129.295 Base-Backbone interact. energy: -2.021 local terms energy: -126.410232 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -32.754 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -404.781239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.781239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.263745 (E_RNA) where: Base-Base interactions energy: -271.719 where: short stacking energy: -115.857 Base-Backbone interact. energy: -1.249 local terms energy: -135.295694 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -392.024908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.024908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.222266 (E_RNA) where: Base-Base interactions energy: -287.414 where: short stacking energy: -116.605 Base-Backbone interact. energy: 0.816 local terms energy: -108.624266 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -404.577769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.577769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.106808 (E_RNA) where: Base-Base interactions energy: -282.543 where: short stacking energy: -110.830 Base-Backbone interact. energy: -0.173 local terms energy: -123.391048 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -382.088181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.088181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.076014 (E_RNA) where: Base-Base interactions energy: -256.921 where: short stacking energy: -102.581 Base-Backbone interact. energy: -1.226 local terms energy: -124.929470 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -29.532 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -391.199013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.199013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.974540 (E_RNA) where: Base-Base interactions energy: -267.380 where: short stacking energy: -118.971 Base-Backbone interact. energy: -0.603 local terms energy: -125.991713 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -29.402 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -351.224005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.224005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.469695 (E_RNA) where: Base-Base interactions energy: -246.177 where: short stacking energy: -101.082 Base-Backbone interact. energy: -0.305 local terms energy: -107.988184 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -19.658 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -358.569241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.569241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.114892 (E_RNA) where: Base-Base interactions energy: -238.133 where: short stacking energy: -101.183 Base-Backbone interact. energy: -0.780 local terms energy: -124.201564 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -32.993 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -321.964268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.964268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.053167 (E_RNA) where: Base-Base interactions energy: -220.158 where: short stacking energy: -89.776 Base-Backbone interact. energy: -0.824 local terms energy: -101.071023 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -25.211 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: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -445.228039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.228039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.152192 (E_RNA) where: Base-Base interactions energy: -313.437 where: short stacking energy: -117.380 Base-Backbone interact. energy: -1.032 local terms energy: -131.683404 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -30.288 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: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -409.992730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.992730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.868862 (E_RNA) where: Base-Base interactions energy: -282.950 where: short stacking energy: -117.704 Base-Backbone interact. energy: -1.141 local terms energy: -126.778050 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -31.675 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: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -406.241437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.241437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.008688 (E_RNA) where: Base-Base interactions energy: -277.052 where: short stacking energy: -119.532 Base-Backbone interact. energy: -1.617 local terms energy: -131.339618 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -30.834 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -405.430225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.430225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.171778 (E_RNA) where: Base-Base interactions energy: -278.307 where: short stacking energy: -122.639 Base-Backbone interact. energy: -0.065 local terms energy: -128.800264 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -30.343 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -374.857908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.857908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.188128 (E_RNA) where: Base-Base interactions energy: -268.117 where: short stacking energy: -111.542 Base-Backbone interact. energy: 0.383 local terms energy: -108.454370 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -389.782652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.782652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.216373 (E_RNA) where: Base-Base interactions energy: -266.324 where: short stacking energy: -112.117 Base-Backbone interact. energy: -0.019 local terms energy: -127.873695 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -372.679564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.679564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.105861 (E_RNA) where: Base-Base interactions energy: -250.618 where: short stacking energy: -110.716 Base-Backbone interact. energy: -0.496 local terms energy: -125.992817 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -33.561 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -373.284981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.284981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.576955 (E_RNA) where: Base-Base interactions energy: -254.725 where: short stacking energy: -109.479 Base-Backbone interact. energy: -0.560 local terms energy: -123.292121 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -30.906 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -323.318315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.318315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.721278 (E_RNA) where: Base-Base interactions energy: -215.175 where: short stacking energy: -89.452 Base-Backbone interact. energy: 0.098 local terms energy: -108.644001 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -22.003 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -325.241351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.241351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.626251 (E_RNA) where: Base-Base interactions energy: -237.539 where: short stacking energy: -93.614 Base-Backbone interact. energy: -0.085 local terms energy: -89.001488 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -430.635094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.635094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.303892 (E_RNA) where: Base-Base interactions energy: -300.055 where: short stacking energy: -122.491 Base-Backbone interact. energy: -1.742 local terms energy: -129.506934 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -32.460 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -424.928386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.928386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.674760 (E_RNA) where: Base-Base interactions energy: -289.975 where: short stacking energy: -114.302 Base-Backbone interact. energy: -0.731 local terms energy: -136.968943 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -415.369614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.369614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.900462 (E_RNA) where: Base-Base interactions energy: -273.049 where: short stacking energy: -120.111 Base-Backbone interact. energy: -0.799 local terms energy: -145.052905 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -396.640995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.640995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.995635 (E_RNA) where: Base-Base interactions energy: -272.657 where: short stacking energy: -124.102 Base-Backbone interact. energy: -0.219 local terms energy: -127.119929 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -384.150340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.150340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.616121 (E_RNA) where: Base-Base interactions energy: -269.274 where: short stacking energy: -110.933 Base-Backbone interact. energy: -0.038 local terms energy: -117.304201 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -393.036324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.036324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.053124 (E_RNA) where: Base-Base interactions energy: -261.868 where: short stacking energy: -106.230 Base-Backbone interact. energy: -0.175 local terms energy: -134.009758 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -385.406008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.406008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.774589 (E_RNA) where: Base-Base interactions energy: -268.011 where: short stacking energy: -100.871 Base-Backbone interact. energy: -0.254 local terms energy: -120.510004 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -29.717 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -353.740568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.740568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.678395 (E_RNA) where: Base-Base interactions energy: -260.668 where: short stacking energy: -103.856 Base-Backbone interact. energy: -0.204 local terms energy: -95.807178 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -11.207 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -29.090 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -309.208366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.208366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.967654 (E_RNA) where: Base-Base interactions energy: -206.455 where: short stacking energy: -89.446 Base-Backbone interact. energy: -0.442 local terms energy: -104.070803 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -301.094805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.094805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.021567 (E_RNA) where: Base-Base interactions energy: -196.887 where: short stacking energy: -100.814 Base-Backbone interact. energy: 0.186 local terms energy: -108.320671 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -4.193 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -422.992905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.992905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.759721 (E_RNA) where: Base-Base interactions energy: -284.885 where: short stacking energy: -122.045 Base-Backbone interact. energy: 0.361 local terms energy: -140.235905 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -37.616 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: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -425.424609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.424609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.985846 (E_RNA) where: Base-Base interactions energy: -286.600 where: short stacking energy: -109.869 Base-Backbone interact. energy: -2.645 local terms energy: -137.740090 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -31.537 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: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -410.968431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.968431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.203260 (E_RNA) where: Base-Base interactions energy: -283.351 where: short stacking energy: -123.643 Base-Backbone interact. energy: 1.795 local terms energy: -132.647128 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -33.952 Dist. restrs. and SS energy: 3.235 (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: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -425.529818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.529818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.532072 (E_RNA) where: Base-Base interactions energy: -295.230 where: short stacking energy: -130.266 Base-Backbone interact. energy: -1.046 local terms energy: -133.256391 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -390.823267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.823267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.737023 (E_RNA) where: Base-Base interactions energy: -265.870 where: short stacking energy: -113.946 Base-Backbone interact. energy: -0.571 local terms energy: -127.296049 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -377.794503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.794503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.883279 (E_RNA) where: Base-Base interactions energy: -258.937 where: short stacking energy: -110.228 Base-Backbone interact. energy: -0.792 local terms energy: -122.154444 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -34.245 Dist. restrs. and SS energy: 4.089 (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: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -377.823604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.823604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.594723 (E_RNA) where: Base-Base interactions energy: -258.905 where: short stacking energy: -114.368 Base-Backbone interact. energy: -1.874 local terms energy: -120.816251 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -326.115156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.115156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.744656 (E_RNA) where: Base-Base interactions energy: -221.113 where: short stacking energy: -97.116 Base-Backbone interact. energy: -0.524 local terms energy: -107.107012 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -25.715 Dist. restrs. and SS energy: 2.629 (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: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -321.857175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.857175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.371151 (E_RNA) where: Base-Base interactions energy: -211.982 where: short stacking energy: -93.838 Base-Backbone interact. energy: -0.850 local terms energy: -109.539657 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -29.515 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: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -329.338588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.338588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.066881 (E_RNA) where: Base-Base interactions energy: -212.240 where: short stacking energy: -93.837 Base-Backbone interact. energy: -0.523 local terms energy: -118.303531 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -419.977714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.977714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.703417 (E_RNA) where: Base-Base interactions energy: -290.241 where: short stacking energy: -134.306 Base-Backbone interact. energy: -0.389 local terms energy: -133.073125 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -419.421322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.421322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.507484 (E_RNA) where: Base-Base interactions energy: -285.933 where: short stacking energy: -113.331 Base-Backbone interact. energy: -0.182 local terms energy: -136.392385 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -429.131515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.131515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.529523 (E_RNA) where: Base-Base interactions energy: -294.614 where: short stacking energy: -111.303 Base-Backbone interact. energy: -2.830 local terms energy: -133.085873 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -405.344344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.344344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.511715 (E_RNA) where: Base-Base interactions energy: -276.147 where: short stacking energy: -129.058 Base-Backbone interact. energy: -0.087 local terms energy: -133.277764 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -390.290547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.290547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.202098 (E_RNA) where: Base-Base interactions energy: -274.400 where: short stacking energy: -114.401 Base-Backbone interact. energy: -1.317 local terms energy: -118.484727 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -367.307088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.307088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.804233 (E_RNA) where: Base-Base interactions energy: -241.895 where: short stacking energy: -98.740 Base-Backbone interact. energy: -0.736 local terms energy: -128.173233 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -26.012 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -365.661166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.661166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.826213 (E_RNA) where: Base-Base interactions energy: -253.137 where: short stacking energy: -117.292 Base-Backbone interact. energy: -0.331 local terms energy: -116.358180 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -28.280 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: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -312.883886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.883886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.416152 (E_RNA) where: Base-Base interactions energy: -205.461 where: short stacking energy: -95.186 Base-Backbone interact. energy: -0.632 local terms energy: -110.322554 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -24.677 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: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -299.606791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.606791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.490526 (E_RNA) where: Base-Base interactions energy: -201.935 where: short stacking energy: -91.964 Base-Backbone interact. energy: -0.143 local terms energy: -99.412725 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -298.354047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.354047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.641380 (E_RNA) where: Base-Base interactions energy: -190.284 where: short stacking energy: -81.465 Base-Backbone interact. energy: -0.439 local terms energy: -109.918729 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -24.571 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: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -419.004148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.004148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.446414 (E_RNA) where: Base-Base interactions energy: -284.144 where: short stacking energy: -110.517 Base-Backbone interact. energy: -0.148 local terms energy: -138.154841 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -428.265725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.265725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.219885 (E_RNA) where: Base-Base interactions energy: -292.604 where: short stacking energy: -120.882 Base-Backbone interact. energy: -0.057 local terms energy: -138.559110 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -38.789 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: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -426.412999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.412999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.387195 (E_RNA) where: Base-Base interactions energy: -302.432 where: short stacking energy: -120.882 Base-Backbone interact. energy: -1.289 local terms energy: -123.666394 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -422.443085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.443085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.129541 (E_RNA) where: Base-Base interactions energy: -296.011 where: short stacking energy: -132.140 Base-Backbone interact. energy: -1.292 local terms energy: -127.826610 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -394.186389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.186389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.066060 (E_RNA) where: Base-Base interactions energy: -267.991 where: short stacking energy: -117.198 Base-Backbone interact. energy: -1.307 local terms energy: -127.767373 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -357.687545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.687545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.175377 (E_RNA) where: Base-Base interactions energy: -240.600 where: short stacking energy: -109.639 Base-Backbone interact. energy: -1.001 local terms energy: -116.574629 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -29.896 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: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -342.206345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.206345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.933888 (E_RNA) where: Base-Base interactions energy: -226.506 where: short stacking energy: -102.394 Base-Backbone interact. energy: -0.136 local terms energy: -117.291244 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -26.134 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -343.008419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.008419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.872888 (E_RNA) where: Base-Base interactions energy: -244.400 where: short stacking energy: -96.245 Base-Backbone interact. energy: 0.508 local terms energy: -102.980812 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -7.088 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -306.992739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.992739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.332710 (E_RNA) where: Base-Base interactions energy: -203.308 where: short stacking energy: -93.996 Base-Backbone interact. energy: -0.858 local terms energy: -104.166175 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -15.730 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -310.629285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.629285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.799036 (E_RNA) where: Base-Base interactions energy: -204.748 where: short stacking energy: -97.564 Base-Backbone interact. energy: 0.131 local terms energy: -108.181740 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -26.938 Dist. restrs. and SS energy: 2.170 (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: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -423.088943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.088943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.508390 (E_RNA) where: Base-Base interactions energy: -288.184 where: short stacking energy: -122.436 Base-Backbone interact. energy: -0.587 local terms energy: -137.736997 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -425.693842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.693842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.035543 (E_RNA) where: Base-Base interactions energy: -299.173 where: short stacking energy: -127.947 Base-Backbone interact. energy: -0.928 local terms energy: -128.935161 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -419.886481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.886481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.286704 (E_RNA) where: Base-Base interactions energy: -286.766 where: short stacking energy: -105.352 Base-Backbone interact. energy: -1.162 local terms energy: -132.358608 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -26.292 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: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -401.400745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.400745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.873752 (E_RNA) where: Base-Base interactions energy: -274.335 where: short stacking energy: -117.129 Base-Backbone interact. energy: -2.010 local terms energy: -128.529147 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -32.241 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -396.425956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.425956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.687217 (E_RNA) where: Base-Base interactions energy: -273.791 where: short stacking energy: -107.800 Base-Backbone interact. energy: -0.581 local terms energy: -124.315037 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -32.440 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -359.865989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.865989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.024478 (E_RNA) where: Base-Base interactions energy: -236.608 where: short stacking energy: -110.693 Base-Backbone interact. energy: -0.197 local terms energy: -123.219072 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -31.499 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: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -342.941580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.941580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.559745 (E_RNA) where: Base-Base interactions energy: -229.943 where: short stacking energy: -103.044 Base-Backbone interact. energy: -2.095 local terms energy: -111.521879 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -349.598333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.598333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.348707 (E_RNA) where: Base-Base interactions energy: -247.469 where: short stacking energy: -91.265 Base-Backbone interact. energy: -0.289 local terms energy: -103.591188 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -319.816563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.816563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.294613 (E_RNA) where: Base-Base interactions energy: -203.972 where: short stacking energy: -91.506 Base-Backbone interact. energy: -0.949 local terms energy: -117.373332 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -29.345 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -293.573488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.573488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.317094 (E_RNA) where: Base-Base interactions energy: -194.484 where: short stacking energy: -81.439 Base-Backbone interact. energy: -1.138 local terms energy: -99.695403 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -26.835 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -422.911524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.911524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.680945 (E_RNA) where: Base-Base interactions energy: -291.187 where: short stacking energy: -121.368 Base-Backbone interact. energy: -0.234 local terms energy: -135.260069 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -419.466912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.466912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.886031 (E_RNA) where: Base-Base interactions energy: -286.972 where: short stacking energy: -120.587 Base-Backbone interact. energy: -1.620 local terms energy: -134.294542 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -428.647827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.647827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.278400 (E_RNA) where: Base-Base interactions energy: -290.977 where: short stacking energy: -125.591 Base-Backbone interact. energy: -0.261 local terms energy: -138.040732 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -400.615872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.615872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.450392 (E_RNA) where: Base-Base interactions energy: -273.799 where: short stacking energy: -108.927 Base-Backbone interact. energy: -2.109 local terms energy: -127.541820 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: 2.835 (S_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: 204 Temperature: 1.100000 Total energy: -410.165875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.165875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.607695 (E_RNA) where: Base-Base interactions energy: -280.260 where: short stacking energy: -116.096 Base-Backbone interact. energy: -0.993 local terms energy: -129.354482 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -349.264468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.264468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.922985 (E_RNA) where: Base-Base interactions energy: -229.435 where: short stacking energy: -108.505 Base-Backbone interact. energy: -0.035 local terms energy: -120.453553 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -27.095 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -310.720062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.720062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.718656 (E_RNA) where: Base-Base interactions energy: -205.509 where: short stacking energy: -91.811 Base-Backbone interact. energy: -0.034 local terms energy: -107.176315 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -326.643415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.643415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.951416 (E_RNA) where: Base-Base interactions energy: -204.092 where: short stacking energy: -87.592 Base-Backbone interact. energy: -0.913 local terms energy: -123.947130 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 2.308 (S_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: 204 Temperature: 1.300000 Total energy: -312.416399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.416399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.154967 (E_RNA) where: Base-Base interactions energy: -199.613 where: short stacking energy: -86.045 Base-Backbone interact. energy: -0.954 local terms energy: -114.588768 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -26.254 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -301.685246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.685246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.638735 (E_RNA) where: Base-Base interactions energy: -207.435 where: short stacking energy: -90.472 Base-Backbone interact. energy: 0.281 local terms energy: -101.484799 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -10.486 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 6.953 (S_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: -425.461827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.461827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.790876 (E_RNA) where: Base-Base interactions energy: -292.618 where: short stacking energy: -133.425 Base-Backbone interact. energy: -0.304 local terms energy: -135.868847 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 3.329 (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: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -412.621150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.621150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.963762 (E_RNA) where: Base-Base interactions energy: -275.747 where: short stacking energy: -116.696 Base-Backbone interact. energy: 2.202 local terms energy: -141.418413 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -32.677 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -427.904105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.904105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.809968 (E_RNA) where: Base-Base interactions energy: -303.343 where: short stacking energy: -118.392 Base-Backbone interact. energy: 0.335 local terms energy: -126.802148 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -406.815358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.815358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.533117 (E_RNA) where: Base-Base interactions energy: -282.312 where: short stacking energy: -115.219 Base-Backbone interact. energy: -0.506 local terms energy: -127.714888 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -27.731 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -401.438460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.438460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.116903 (E_RNA) where: Base-Base interactions energy: -275.213 where: short stacking energy: -107.426 Base-Backbone interact. energy: -0.724 local terms energy: -126.179644 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -28.629 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -348.424434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.424434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.314667 (E_RNA) where: Base-Base interactions energy: -236.845 where: short stacking energy: -111.791 Base-Backbone interact. energy: -1.176 local terms energy: -111.293343 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -322.323793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.323793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.649895 (E_RNA) where: Base-Base interactions energy: -198.074 where: short stacking energy: -86.648 Base-Backbone interact. energy: 0.177 local terms energy: -125.753561 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -22.034 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -347.737355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.737355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.967286 (E_RNA) where: Base-Base interactions energy: -230.121 where: short stacking energy: -105.925 Base-Backbone interact. energy: -0.412 local terms energy: -119.433691 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -29.022 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -299.613699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.613699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.123353 (E_RNA) where: Base-Base interactions energy: -197.157 where: short stacking energy: -92.353 Base-Backbone interact. energy: 0.589 local terms energy: -105.555507 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -21.569 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -294.556274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.556274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.485785 (E_RNA) where: Base-Base interactions energy: -188.509 where: short stacking energy: -85.585 Base-Backbone interact. energy: -0.677 local terms energy: -106.300609 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -428.079639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.079639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.648497 (E_RNA) where: Base-Base interactions energy: -286.787 where: short stacking energy: -120.285 Base-Backbone interact. energy: -2.750 local terms energy: -141.111274 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -416.322296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.322296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.471573 (E_RNA) where: Base-Base interactions energy: -291.250 where: short stacking energy: -125.322 Base-Backbone interact. energy: -0.344 local terms energy: -127.877978 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -420.184795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.184795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.125394 (E_RNA) where: Base-Base interactions energy: -295.814 where: short stacking energy: -106.347 Base-Backbone interact. energy: -0.302 local terms energy: -125.008980 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -407.578387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.578387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.178612 (E_RNA) where: Base-Base interactions energy: -274.345 where: short stacking energy: -117.459 Base-Backbone interact. energy: -1.604 local terms energy: -135.229965 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -404.689190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.689190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.186403 (E_RNA) where: Base-Base interactions energy: -278.010 where: short stacking energy: -114.193 Base-Backbone interact. energy: -0.332 local terms energy: -129.844691 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -348.403022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.403022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.738380 (E_RNA) where: Base-Base interactions energy: -220.382 where: short stacking energy: -101.006 Base-Backbone interact. energy: -0.116 local terms energy: -128.240667 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -28.404 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: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -330.297369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.297369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.172522 (E_RNA) where: Base-Base interactions energy: -212.103 where: short stacking energy: -96.741 Base-Backbone interact. energy: -0.541 local terms energy: -118.529050 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -322.843287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.843287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.115074 (E_RNA) where: Base-Base interactions energy: -208.341 where: short stacking energy: -94.805 Base-Backbone interact. energy: -0.766 local terms energy: -116.008798 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -308.487914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.487914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.025192 (E_RNA) where: Base-Base interactions energy: -229.256 where: short stacking energy: -92.404 Base-Backbone interact. energy: -0.394 local terms energy: -83.375068 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -25.074 Dist. restrs. and SS energy: 4.537 (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: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -289.679925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.679925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.779153 (E_RNA) where: Base-Base interactions energy: -201.058 where: short stacking energy: -88.181 Base-Backbone interact. energy: -0.833 local terms energy: -88.888312 where: bonds (distance) C4'-P energy: -11.614 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -20.315 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -415.910506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.910506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.598244 (E_RNA) where: Base-Base interactions energy: -276.348 where: short stacking energy: -114.375 Base-Backbone interact. energy: 0.223 local terms energy: -142.473735 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -426.590809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.590809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.524570 (E_RNA) where: Base-Base interactions energy: -292.256 where: short stacking energy: -125.726 Base-Backbone interact. energy: -0.253 local terms energy: -135.015806 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -404.409120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.409120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.621055 (E_RNA) where: Base-Base interactions energy: -278.119 where: short stacking energy: -117.785 Base-Backbone interact. energy: -0.098 local terms energy: -128.403732 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -396.105133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.105133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.914518 (E_RNA) where: Base-Base interactions energy: -278.209 where: short stacking energy: -125.119 Base-Backbone interact. energy: -0.464 local terms energy: -121.242193 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -33.030 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -386.150995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.150995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.943114 (E_RNA) where: Base-Base interactions energy: -260.940 where: short stacking energy: -109.236 Base-Backbone interact. energy: -0.224 local terms energy: -127.778760 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -359.533571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.533571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.505769 (E_RNA) where: Base-Base interactions energy: -242.934 where: short stacking energy: -113.677 Base-Backbone interact. energy: -0.928 local terms energy: -116.643456 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -28.495 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: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -361.878994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.878994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.439271 (E_RNA) where: Base-Base interactions energy: -257.321 where: short stacking energy: -96.023 Base-Backbone interact. energy: -1.441 local terms energy: -105.677227 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -24.835 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -333.873439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.873439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.091059 (E_RNA) where: Base-Base interactions energy: -219.939 where: short stacking energy: -92.062 Base-Backbone interact. energy: -1.254 local terms energy: -112.898167 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -25.549 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: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -305.972371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.972371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.900068 (E_RNA) where: Base-Base interactions energy: -197.430 where: short stacking energy: -94.057 Base-Backbone interact. energy: -0.200 local terms energy: -110.269694 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -279.800670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.800670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.996658 (E_RNA) where: Base-Base interactions energy: -173.946 where: short stacking energy: -76.441 Base-Backbone interact. energy: -2.266 local terms energy: -104.784117 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -441.858428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.858428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.487083 (E_RNA) where: Base-Base interactions energy: -308.948 where: short stacking energy: -125.883 Base-Backbone interact. energy: -1.267 local terms energy: -132.271410 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -33.747 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: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -420.159773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.159773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.191122 (E_RNA) where: Base-Base interactions energy: -285.858 where: short stacking energy: -120.091 Base-Backbone interact. energy: -0.116 local terms energy: -136.216858 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -33.679 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: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -406.172021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.172021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.628149 (E_RNA) where: Base-Base interactions energy: -288.378 where: short stacking energy: -118.349 Base-Backbone interact. energy: -0.070 local terms energy: -121.180079 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -391.532203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.532203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.967979 (E_RNA) where: Base-Base interactions energy: -261.153 where: short stacking energy: -109.752 Base-Backbone interact. energy: -0.538 local terms energy: -133.276696 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -387.934439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.934439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.239300 (E_RNA) where: Base-Base interactions energy: -273.349 where: short stacking energy: -110.087 Base-Backbone interact. energy: -0.600 local terms energy: -115.289517 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -28.356 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -350.522058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.522058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.236363 (E_RNA) where: Base-Base interactions energy: -233.266 where: short stacking energy: -107.303 Base-Backbone interact. energy: -0.856 local terms energy: -117.114597 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -29.823 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -379.358941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.358941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.336684 (E_RNA) where: Base-Base interactions energy: -262.392 where: short stacking energy: -99.231 Base-Backbone interact. energy: -0.241 local terms energy: -117.703354 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -343.716380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.716380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.073005 (E_RNA) where: Base-Base interactions energy: -235.386 where: short stacking energy: -113.158 Base-Backbone interact. energy: -0.309 local terms energy: -109.378301 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -293.817580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.817580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.172037 (E_RNA) where: Base-Base interactions energy: -185.480 where: short stacking energy: -83.077 Base-Backbone interact. energy: -0.827 local terms energy: -110.865396 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -24.687 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -312.475168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.475168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.518289 (E_RNA) where: Base-Base interactions energy: -199.922 where: short stacking energy: -94.183 Base-Backbone interact. energy: -0.704 local terms energy: -112.891934 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -438.225801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.225801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.602438 (E_RNA) where: Base-Base interactions energy: -307.672 where: short stacking energy: -111.915 Base-Backbone interact. energy: -2.156 local terms energy: -128.774242 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -37.388 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: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -425.458602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.458602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.244992 (E_RNA) where: Base-Base interactions energy: -292.898 where: short stacking energy: -124.955 Base-Backbone interact. energy: -1.324 local terms energy: -134.022956 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -407.460082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.460082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.893823 (E_RNA) where: Base-Base interactions energy: -287.508 where: short stacking energy: -130.479 Base-Backbone interact. energy: -0.029 local terms energy: -123.357409 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -402.898835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.898835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.579520 (E_RNA) where: Base-Base interactions energy: -268.626 where: short stacking energy: -110.081 Base-Backbone interact. energy: -0.021 local terms energy: -134.932476 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -399.090562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.090562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.839256 (E_RNA) where: Base-Base interactions energy: -276.226 where: short stacking energy: -119.044 Base-Backbone interact. energy: -0.537 local terms energy: -125.075871 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -394.090919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.090919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.386733 (E_RNA) where: Base-Base interactions energy: -256.128 where: short stacking energy: -105.669 Base-Backbone interact. energy: -0.104 local terms energy: -139.155091 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -339.022923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.022923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.189664 (E_RNA) where: Base-Base interactions energy: -232.245 where: short stacking energy: -111.913 Base-Backbone interact. energy: -0.258 local terms energy: -108.686916 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -29.708 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -320.310062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.310062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.602610 (E_RNA) where: Base-Base interactions energy: -203.118 where: short stacking energy: -87.731 Base-Backbone interact. energy: -1.692 local terms energy: -115.792883 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -26.938 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: 209 Temperature: 1.300000 Total energy: -307.052282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.052282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.473164 (E_RNA) where: Base-Base interactions energy: -189.690 where: short stacking energy: -91.624 Base-Backbone interact. energy: -0.147 local terms energy: -120.636363 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -297.880375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.880375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.253271 (E_RNA) where: Base-Base interactions energy: -195.681 where: short stacking energy: -94.138 Base-Backbone interact. energy: -1.540 local terms energy: -105.032041 where: bonds (distance) C4'-P energy: -9.608 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: 4.373 (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: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -435.568297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.568297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.877948 (E_RNA) where: Base-Base interactions energy: -293.762 where: short stacking energy: -123.082 Base-Backbone interact. energy: -2.027 local terms energy: -140.088845 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -413.792657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.792657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.739055 (E_RNA) where: Base-Base interactions energy: -287.103 where: short stacking energy: -113.397 Base-Backbone interact. energy: -1.875 local terms energy: -127.760653 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 2.946 (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: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -407.870319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.870319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.574092 (E_RNA) where: Base-Base interactions energy: -279.957 where: short stacking energy: -118.212 Base-Backbone interact. energy: -0.252 local terms energy: -129.364655 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -34.322 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -397.788603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.788603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.013455 (E_RNA) where: Base-Base interactions energy: -270.738 where: short stacking energy: -108.724 Base-Backbone interact. energy: -0.904 local terms energy: -129.371096 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -398.389949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.389949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.559217 (E_RNA) where: Base-Base interactions energy: -277.546 where: short stacking energy: -118.236 Base-Backbone interact. energy: -0.106 local terms energy: -120.907786 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -35.166 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: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -384.543259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.543259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.515541 (E_RNA) where: Base-Base interactions energy: -256.144 where: short stacking energy: -99.243 Base-Backbone interact. energy: -0.155 local terms energy: -132.217347 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -335.274886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.274886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.508339 (E_RNA) where: Base-Base interactions energy: -214.274 where: short stacking energy: -86.346 Base-Backbone interact. energy: -0.296 local terms energy: -120.938148 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -22.563 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: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -345.681996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.681996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.838398 (E_RNA) where: Base-Base interactions energy: -228.329 where: short stacking energy: -106.816 Base-Backbone interact. energy: -0.168 local terms energy: -117.341517 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -31.661 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: 210 Temperature: 1.300000 Total energy: -305.410672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.410672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.611316 (E_RNA) where: Base-Base interactions energy: -195.878 where: short stacking energy: -86.305 Base-Backbone interact. energy: 1.453 local terms energy: -114.185920 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -22.036 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -286.219575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.219575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.408446 (E_RNA) where: Base-Base interactions energy: -190.661 where: short stacking energy: -78.267 Base-Backbone interact. energy: -1.150 local terms energy: -95.597541 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -21.610 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -429.683873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.683873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.298055 (E_RNA) where: Base-Base interactions energy: -285.178 where: short stacking energy: -126.102 Base-Backbone interact. energy: -1.833 local terms energy: -143.286534 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -414.021904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.021904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.157931 (E_RNA) where: Base-Base interactions energy: -280.519 where: short stacking energy: -128.340 Base-Backbone interact. energy: 0.100 local terms energy: -136.739514 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -410.593735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.593735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.229404 (E_RNA) where: Base-Base interactions energy: -277.107 where: short stacking energy: -121.065 Base-Backbone interact. energy: -1.479 local terms energy: -135.643433 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -399.355176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.355176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.587147 (E_RNA) where: Base-Base interactions energy: -268.538 where: short stacking energy: -115.539 Base-Backbone interact. energy: -0.130 local terms energy: -132.918807 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -31.854 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -396.320912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.320912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.577660 (E_RNA) where: Base-Base interactions energy: -273.284 where: short stacking energy: -111.693 Base-Backbone interact. energy: -2.038 local terms energy: -124.256269 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -26.292 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -395.080440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.080440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.444421 (E_RNA) where: Base-Base interactions energy: -266.451 where: short stacking energy: -122.851 Base-Backbone interact. energy: -1.787 local terms energy: -130.206220 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -337.115076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.115076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.355891 (E_RNA) where: Base-Base interactions energy: -230.173 where: short stacking energy: -105.315 Base-Backbone interact. energy: -2.519 local terms energy: -106.664034 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -26.352 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -309.182397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.182397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.532748 (E_RNA) where: Base-Base interactions energy: -202.270 where: short stacking energy: -96.176 Base-Backbone interact. energy: -0.334 local terms energy: -107.928657 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -22.147 Dist. restrs. and SS energy: 1.350 (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: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -307.377090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.377090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.028532 (E_RNA) where: Base-Base interactions energy: -198.250 where: short stacking energy: -82.535 Base-Backbone interact. energy: -0.257 local terms energy: -109.521694 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -23.232 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -311.838692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.838692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.902432 (E_RNA) where: Base-Base interactions energy: -203.477 where: short stacking energy: -82.203 Base-Backbone interact. energy: -1.085 local terms energy: -107.341020 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -19.710 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: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -423.887142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.887142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.330052 (E_RNA) where: Base-Base interactions energy: -286.285 where: short stacking energy: -125.675 Base-Backbone interact. energy: -0.457 local terms energy: -137.588422 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -36.786 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: 212 Temperature: 0.950000 Total energy: -424.081570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.081570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.806958 (E_RNA) where: Base-Base interactions energy: -294.496 where: short stacking energy: -135.038 Base-Backbone interact. energy: -0.450 local terms energy: -132.860075 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -405.218379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.218379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.421856 (E_RNA) where: Base-Base interactions energy: -283.987 where: short stacking energy: -116.218 Base-Backbone interact. energy: -0.163 local terms energy: -124.271923 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -404.810599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.810599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.464274 (E_RNA) where: Base-Base interactions energy: -277.043 where: short stacking energy: -115.396 Base-Backbone interact. energy: -1.108 local terms energy: -129.312842 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -29.588 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -390.941320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.941320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.943002 (E_RNA) where: Base-Base interactions energy: -270.896 where: short stacking energy: -122.208 Base-Backbone interact. energy: 0.818 local terms energy: -124.864981 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -380.065212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.065212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.386305 (E_RNA) where: Base-Base interactions energy: -258.403 where: short stacking energy: -106.578 Base-Backbone interact. energy: -1.835 local terms energy: -123.148925 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -334.176913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.176913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.577419 (E_RNA) where: Base-Base interactions energy: -217.081 where: short stacking energy: -97.126 Base-Backbone interact. energy: -1.284 local terms energy: -117.212245 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -29.755 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -339.173201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.173201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.787413 (E_RNA) where: Base-Base interactions energy: -218.912 where: short stacking energy: -95.128 Base-Backbone interact. energy: -2.085 local terms energy: -118.790793 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -305.827458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.827458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.223054 (E_RNA) where: Base-Base interactions energy: -199.714 where: short stacking energy: -77.991 Base-Backbone interact. energy: -0.701 local terms energy: -105.808652 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -25.383 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: 212 Temperature: 1.350000 Total energy: -297.465634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.465634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.414114 (E_RNA) where: Base-Base interactions energy: -219.146 where: short stacking energy: -82.858 Base-Backbone interact. energy: -2.302 local terms energy: -82.965392 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 6.948 (S_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: 213 Temperature: 0.900000 Total energy: -443.032796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.032796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.648484 (E_RNA) where: Base-Base interactions energy: -302.933 where: short stacking energy: -133.015 Base-Backbone interact. energy: -0.415 local terms energy: -140.300778 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -425.637866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.637866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.663248 (E_RNA) where: Base-Base interactions energy: -294.506 where: short stacking energy: -122.053 Base-Backbone interact. energy: -0.427 local terms energy: -134.730148 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -418.794752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.794752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.304784 (E_RNA) where: Base-Base interactions energy: -280.299 where: short stacking energy: -118.504 Base-Backbone interact. energy: -1.216 local terms energy: -140.789883 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -399.934547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.934547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.435338 (E_RNA) where: Base-Base interactions energy: -268.144 where: short stacking energy: -115.479 Base-Backbone interact. energy: -1.104 local terms energy: -134.187025 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 3.501 (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: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -392.807573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.807573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.118744 (E_RNA) where: Base-Base interactions energy: -275.049 where: short stacking energy: -125.722 Base-Backbone interact. energy: 0.140 local terms energy: -122.210038 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -401.187473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.187473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.965297 (E_RNA) where: Base-Base interactions energy: -273.550 where: short stacking energy: -109.030 Base-Backbone interact. energy: 0.623 local terms energy: -132.037779 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -323.057171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.057171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.518826 (E_RNA) where: Base-Base interactions energy: -207.560 where: short stacking energy: -93.670 Base-Backbone interact. energy: -1.224 local terms energy: -116.734976 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -311.327406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.327406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.345012 (E_RNA) where: Base-Base interactions energy: -214.856 where: short stacking energy: -84.229 Base-Backbone interact. energy: -0.777 local terms energy: -100.712162 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -310.872125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.872125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.064769 (E_RNA) where: Base-Base interactions energy: -204.337 where: short stacking energy: -97.991 Base-Backbone interact. energy: -0.620 local terms energy: -106.107943 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -27.818 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: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -296.787968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.787968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.631727 (E_RNA) where: Base-Base interactions energy: -205.468 where: short stacking energy: -95.997 Base-Backbone interact. energy: -0.473 local terms energy: -92.690707 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -11.766 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -419.233092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.233092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.244873 (E_RNA) where: Base-Base interactions energy: -283.966 where: short stacking energy: -119.428 Base-Backbone interact. energy: -0.116 local terms energy: -138.162965 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -33.927 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -434.929200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.929200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.376355 (E_RNA) where: Base-Base interactions energy: -303.658 where: short stacking energy: -122.466 Base-Backbone interact. energy: -0.362 local terms energy: -131.357101 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -402.937657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.937657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.079182 (E_RNA) where: Base-Base interactions energy: -274.468 where: short stacking energy: -101.650 Base-Backbone interact. energy: -1.932 local terms energy: -129.679224 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -35.036 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: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -414.022779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.022779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.593765 (E_RNA) where: Base-Base interactions energy: -288.935 where: short stacking energy: -120.725 Base-Backbone interact. energy: -0.526 local terms energy: -129.132854 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -403.072271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.072271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.623044 (E_RNA) where: Base-Base interactions energy: -267.952 where: short stacking energy: -100.890 Base-Backbone interact. energy: -0.486 local terms energy: -138.185636 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -383.419602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.419602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.375756 (E_RNA) where: Base-Base interactions energy: -266.877 where: short stacking energy: -119.183 Base-Backbone interact. energy: -0.029 local terms energy: -119.468994 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -30.977 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -324.862015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.862015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.950784 (E_RNA) where: Base-Base interactions energy: -213.099 where: short stacking energy: -91.245 Base-Backbone interact. energy: -1.032 local terms energy: -118.819149 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -22.682 Dist. restrs. and SS energy: 8.089 (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: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -311.224146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.224146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.710708 (E_RNA) where: Base-Base interactions energy: -205.766 where: short stacking energy: -99.040 Base-Backbone interact. energy: 1.189 local terms energy: -108.133901 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -20.389 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -297.652930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.652930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.160940 (E_RNA) where: Base-Base interactions energy: -195.585 where: short stacking energy: -78.361 Base-Backbone interact. energy: 0.376 local terms energy: -102.951757 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -22.333 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: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -287.924064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.924064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.997638 (E_RNA) where: Base-Base interactions energy: -192.526 where: short stacking energy: -96.316 Base-Backbone interact. energy: -0.542 local terms energy: -95.929795 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -21.603 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: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -434.449020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.449020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.099590 (E_RNA) where: Base-Base interactions energy: -294.724 where: short stacking energy: -130.076 Base-Backbone interact. energy: -0.051 local terms energy: -142.323946 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -425.450729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.450729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.327345 (E_RNA) where: Base-Base interactions energy: -294.287 where: short stacking energy: -116.200 Base-Backbone interact. energy: -0.121 local terms energy: -131.919188 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -425.419905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.419905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.199870 (E_RNA) where: Base-Base interactions energy: -287.495 where: short stacking energy: -115.397 Base-Backbone interact. energy: -0.468 local terms energy: -139.236609 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -35.503 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: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -416.785744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.785744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.632523 (E_RNA) where: Base-Base interactions energy: -293.078 where: short stacking energy: -114.971 Base-Backbone interact. energy: -0.223 local terms energy: -127.331011 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -404.323593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.323593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.877532 (E_RNA) where: Base-Base interactions energy: -274.796 where: short stacking energy: -117.850 Base-Backbone interact. energy: 1.033 local terms energy: -133.114964 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -342.049932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.049932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.173600 (E_RNA) where: Base-Base interactions energy: -230.059 where: short stacking energy: -98.882 Base-Backbone interact. energy: 0.342 local terms energy: -112.457059 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -24.971 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: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -374.773133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.773133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.146408 (E_RNA) where: Base-Base interactions energy: -260.762 where: short stacking energy: -120.386 Base-Backbone interact. energy: 0.435 local terms energy: -118.819756 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -25.245 Dist. restrs. and SS energy: 4.373 (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: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -310.038687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.038687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.879422 (E_RNA) where: Base-Base interactions energy: -200.457 where: short stacking energy: -84.677 Base-Backbone interact. energy: 0.118 local terms energy: -110.540558 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -304.978558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.978558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.583208 (E_RNA) where: Base-Base interactions energy: -200.907 where: short stacking energy: -74.264 Base-Backbone interact. energy: -0.705 local terms energy: -107.970886 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -20.543 Dist. restrs. and SS energy: 4.605 (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: 215 Temperature: 1.350000 Total energy: -302.143412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.143412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.040889 (E_RNA) where: Base-Base interactions energy: -207.190 where: short stacking energy: -100.128 Base-Backbone interact. energy: -0.232 local terms energy: -97.618386 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -24.276 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -448.758747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.758747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.836162 (E_RNA) where: Base-Base interactions energy: -313.488 where: short stacking energy: -130.268 Base-Backbone interact. energy: -0.292 local terms energy: -136.056379 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -420.705264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.705264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.930291 (E_RNA) where: Base-Base interactions energy: -293.317 where: short stacking energy: -128.603 Base-Backbone interact. energy: -0.357 local terms energy: -130.256861 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -430.963863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.963863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.433301 (E_RNA) where: Base-Base interactions energy: -308.152 where: short stacking energy: -121.270 Base-Backbone interact. energy: -0.058 local terms energy: -123.223506 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -400.078508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.078508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.126406 (E_RNA) where: Base-Base interactions energy: -271.745 where: short stacking energy: -114.508 Base-Backbone interact. energy: -0.663 local terms energy: -130.718219 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -31.522 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: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -395.299878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.299878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.975786 (E_RNA) where: Base-Base interactions energy: -278.485 where: short stacking energy: -131.695 Base-Backbone interact. energy: 0.209 local terms energy: -121.699658 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -357.153724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.153724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.329059 (E_RNA) where: Base-Base interactions energy: -237.316 where: short stacking energy: -104.968 Base-Backbone interact. energy: -0.814 local terms energy: -122.198931 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -363.284005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.284005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.280560 (E_RNA) where: Base-Base interactions energy: -252.614 where: short stacking energy: -109.833 Base-Backbone interact. energy: -0.017 local terms energy: -112.649314 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -320.074787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.074787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.268673 (E_RNA) where: Base-Base interactions energy: -211.588 where: short stacking energy: -89.189 Base-Backbone interact. energy: -0.264 local terms energy: -108.416897 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -27.716 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: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -319.766105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.766105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.365918 (E_RNA) where: Base-Base interactions energy: -218.320 where: short stacking energy: -91.716 Base-Backbone interact. energy: -1.278 local terms energy: -100.767750 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -23.928 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -299.165264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.165264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.909129 (E_RNA) where: Base-Base interactions energy: -203.177 where: short stacking energy: -91.049 Base-Backbone interact. energy: -0.030 local terms energy: -96.702529 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -445.305313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.305313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.876410 (E_RNA) where: Base-Base interactions energy: -304.612 where: short stacking energy: -113.281 Base-Backbone interact. energy: -0.732 local terms energy: -140.532851 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -30.440 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: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -416.893770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.893770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.516143 (E_RNA) where: Base-Base interactions energy: -285.728 where: short stacking energy: -121.382 Base-Backbone interact. energy: -2.022 local terms energy: -131.765788 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -30.304 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -421.552342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.552342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.613166 (E_RNA) where: Base-Base interactions energy: -296.183 where: short stacking energy: -106.478 Base-Backbone interact. energy: -0.106 local terms energy: -126.323608 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -403.938812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.938812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.483228 (E_RNA) where: Base-Base interactions energy: -280.065 where: short stacking energy: -122.307 Base-Backbone interact. energy: 0.839 local terms energy: -128.257819 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -404.589632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.589632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.474291 (E_RNA) where: Base-Base interactions energy: -275.104 where: short stacking energy: -117.887 Base-Backbone interact. energy: -0.010 local terms energy: -133.359608 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -30.774 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -370.860857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.860857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.604001 (E_RNA) where: Base-Base interactions energy: -260.898 where: short stacking energy: -121.740 Base-Backbone interact. energy: -0.286 local terms energy: -113.419993 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -30.961 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -361.055161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.055161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.385918 (E_RNA) where: Base-Base interactions energy: -239.372 where: short stacking energy: -98.285 Base-Backbone interact. energy: -0.175 local terms energy: -121.838855 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -320.842701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.842701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.301423 (E_RNA) where: Base-Base interactions energy: -212.143 where: short stacking energy: -93.467 Base-Backbone interact. energy: 0.192 local terms energy: -109.350882 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -21.440 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: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -298.850839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.850839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.217373 (E_RNA) where: Base-Base interactions energy: -200.197 where: short stacking energy: -93.615 Base-Backbone interact. energy: -0.710 local terms energy: -100.310813 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 2.367 (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: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -316.685797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.685797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.929538 (E_RNA) where: Base-Base interactions energy: -211.052 where: short stacking energy: -94.265 Base-Backbone interact. energy: -0.186 local terms energy: -105.691161 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -23.131 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: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -423.861884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.861884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.981132 (E_RNA) where: Base-Base interactions energy: -283.798 where: short stacking energy: -121.497 Base-Backbone interact. energy: -1.183 local terms energy: -142.000150 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -432.423209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.423209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.622304 (E_RNA) where: Base-Base interactions energy: -303.180 where: short stacking energy: -123.137 Base-Backbone interact. energy: -0.519 local terms energy: -129.923097 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -30.232 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: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -406.737430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.737430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.858579 (E_RNA) where: Base-Base interactions energy: -274.672 where: short stacking energy: -117.405 Base-Backbone interact. energy: -0.569 local terms energy: -134.618123 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -31.681 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -409.397955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.397955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.935546 (E_RNA) where: Base-Base interactions energy: -291.071 where: short stacking energy: -107.584 Base-Backbone interact. energy: -0.498 local terms energy: -118.366231 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -31.596 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: 218 Temperature: 1.100000 Total energy: -386.704887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.704887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.403564 (E_RNA) where: Base-Base interactions energy: -262.033 where: short stacking energy: -110.485 Base-Backbone interact. energy: -0.116 local terms energy: -128.254528 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 3.699 (S_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: 218 Temperature: 1.150000 Total energy: -380.628940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.628940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.324655 (E_RNA) where: Base-Base interactions energy: -259.645 where: short stacking energy: -104.645 Base-Backbone interact. energy: -0.467 local terms energy: -124.213483 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -29.807 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -387.916187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.916187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.236759 (E_RNA) where: Base-Base interactions energy: -273.741 where: short stacking energy: -116.922 Base-Backbone interact. energy: -0.378 local terms energy: -115.118192 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -30.803 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -324.186765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.186765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.670088 (E_RNA) where: Base-Base interactions energy: -217.137 where: short stacking energy: -101.197 Base-Backbone interact. energy: -0.050 local terms energy: -107.483165 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -26.828 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: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -308.757031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.757031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.372780 (E_RNA) where: Base-Base interactions energy: -210.766 where: short stacking energy: -92.839 Base-Backbone interact. energy: 1.120 local terms energy: -101.726867 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -22.357 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -305.315006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.315006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.005000 (E_RNA) where: Base-Base interactions energy: -206.148 where: short stacking energy: -97.599 Base-Backbone interact. energy: -0.349 local terms energy: -99.507517 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -28.520 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: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -428.507098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.507098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.040161 (E_RNA) where: Base-Base interactions energy: -290.375 where: short stacking energy: -128.122 Base-Backbone interact. energy: -1.364 local terms energy: -139.301503 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -34.942 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -442.772686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.772686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.803150 (E_RNA) where: Base-Base interactions energy: -307.466 where: short stacking energy: -127.283 Base-Backbone interact. energy: -0.756 local terms energy: -135.581420 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -32.945 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -408.722294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.722294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.535784 (E_RNA) where: Base-Base interactions energy: -291.096 where: short stacking energy: -121.329 Base-Backbone interact. energy: -0.393 local terms energy: -120.046969 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -413.542380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.542380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.758793 (E_RNA) where: Base-Base interactions energy: -285.609 where: short stacking energy: -117.855 Base-Backbone interact. energy: -0.708 local terms energy: -128.442292 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -31.796 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -388.910052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.910052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.468037 (E_RNA) where: Base-Base interactions energy: -266.521 where: short stacking energy: -118.244 Base-Backbone interact. energy: -0.553 local terms energy: -125.394242 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -31.458 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -373.471776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.471776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.982134 (E_RNA) where: Base-Base interactions energy: -245.782 where: short stacking energy: -104.822 Base-Backbone interact. energy: 0.466 local terms energy: -132.666292 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -367.810896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.810896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.725864 (E_RNA) where: Base-Base interactions energy: -249.339 where: short stacking energy: -107.887 Base-Backbone interact. energy: -1.739 local terms energy: -120.647734 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -31.452 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -312.461067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.461067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.535619 (E_RNA) where: Base-Base interactions energy: -199.867 where: short stacking energy: -87.308 Base-Backbone interact. energy: -0.984 local terms energy: -115.684690 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: 4.075 (S_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: 219 Temperature: 1.300000 Total energy: -310.866359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.866359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.084181 (E_RNA) where: Base-Base interactions energy: -195.445 where: short stacking energy: -89.800 Base-Backbone interact. energy: 1.329 local terms energy: -118.967947 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -22.942 Dist. restrs. and SS energy: 2.218 (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: 219 Temperature: 1.350000 Total energy: -308.039348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.039348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.401731 (E_RNA) where: Base-Base interactions energy: -217.720 where: short stacking energy: -97.855 Base-Backbone interact. energy: -1.783 local terms energy: -88.898206 where: bonds (distance) C4'-P energy: -11.010 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -24.353 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: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -432.166954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.166954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.404894 (E_RNA) where: Base-Base interactions energy: -296.628 where: short stacking energy: -115.430 Base-Backbone interact. energy: 0.889 local terms energy: -136.666089 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -411.992468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.992468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.296905 (E_RNA) where: Base-Base interactions energy: -283.170 where: short stacking energy: -129.262 Base-Backbone interact. energy: -0.668 local terms energy: -131.458398 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -34.701 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -427.287228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.287228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.762867 (E_RNA) where: Base-Base interactions energy: -294.678 where: short stacking energy: -127.986 Base-Backbone interact. energy: -0.913 local terms energy: -133.171371 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -405.787855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.787855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.341956 (E_RNA) where: Base-Base interactions energy: -273.644 where: short stacking energy: -121.076 Base-Backbone interact. energy: -0.474 local terms energy: -136.224172 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -393.315891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.315891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.119719 (E_RNA) where: Base-Base interactions energy: -272.632 where: short stacking energy: -118.312 Base-Backbone interact. energy: -0.590 local terms energy: -122.897254 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -386.495671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.495671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.664677 (E_RNA) where: Base-Base interactions energy: -269.718 where: short stacking energy: -116.459 Base-Backbone interact. energy: -0.182 local terms energy: -120.764517 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -34.820 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -381.972010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.972010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.708799 (E_RNA) where: Base-Base interactions energy: -261.200 where: short stacking energy: -98.970 Base-Backbone interact. energy: -1.225 local terms energy: -121.283632 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -28.201 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -335.821792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.821792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.545766 (E_RNA) where: Base-Base interactions energy: -214.985 where: short stacking energy: -100.465 Base-Backbone interact. energy: -0.088 local terms energy: -121.472297 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -27.977 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -345.292965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.292965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.587763 (E_RNA) where: Base-Base interactions energy: -230.391 where: short stacking energy: -92.277 Base-Backbone interact. energy: -0.712 local terms energy: -115.485115 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -24.363 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -312.036430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.036430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.695574 (E_RNA) where: Base-Base interactions energy: -209.936 where: short stacking energy: -100.375 Base-Backbone interact. energy: -0.985 local terms energy: -104.775061 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -19.243 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -445.518070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.518070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.507707 (E_RNA) where: Base-Base interactions energy: -294.403 where: short stacking energy: -122.103 Base-Backbone interact. energy: -1.636 local terms energy: -150.468145 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -41.602 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: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -438.246598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.246598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.146153 (E_RNA) where: Base-Base interactions energy: -306.670 where: short stacking energy: -124.386 Base-Backbone interact. energy: -0.905 local terms energy: -132.571392 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -32.469 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -409.120015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.120015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.060372 (E_RNA) where: Base-Base interactions energy: -278.031 where: short stacking energy: -116.814 Base-Backbone interact. energy: -1.124 local terms energy: -133.905230 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -32.983 Dist. restrs. and SS energy: 3.940 (S_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: 221 Temperature: 1.050000 Total energy: -407.620154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.620154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.529913 (E_RNA) where: Base-Base interactions energy: -278.320 where: short stacking energy: -118.490 Base-Backbone interact. energy: -0.198 local terms energy: -133.012458 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -393.528290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.528290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.425594 (E_RNA) where: Base-Base interactions energy: -270.804 where: short stacking energy: -116.732 Base-Backbone interact. energy: 0.128 local terms energy: -126.749800 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -364.609809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.609809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.968343 (E_RNA) where: Base-Base interactions energy: -243.960 where: short stacking energy: -110.004 Base-Backbone interact. energy: -1.455 local terms energy: -119.553433 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -376.281244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.281244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.559610 (E_RNA) where: Base-Base interactions energy: -258.604 where: short stacking energy: -110.702 Base-Backbone interact. energy: -2.170 local terms energy: -119.786084 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -31.806 Dist. restrs. and SS energy: 4.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -351.904885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.904885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.519654 (E_RNA) where: Base-Base interactions energy: -238.557 where: short stacking energy: -91.175 Base-Backbone interact. energy: -0.134 local terms energy: -113.828023 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -28.422 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -326.933443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.933443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.535730 (E_RNA) where: Base-Base interactions energy: -229.438 where: short stacking energy: -107.217 Base-Backbone interact. energy: 0.151 local terms energy: -100.247884 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -20.331 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -307.422586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.422586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.710275 (E_RNA) where: Base-Base interactions energy: -203.695 where: short stacking energy: -88.769 Base-Backbone interact. energy: 0.614 local terms energy: -106.628902 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -440.738260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.738260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.065922 (E_RNA) where: Base-Base interactions energy: -298.165 where: short stacking energy: -121.168 Base-Backbone interact. energy: -0.313 local terms energy: -142.588468 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -34.798 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: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -422.628934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.628934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.832876 (E_RNA) where: Base-Base interactions energy: -285.124 where: short stacking energy: -113.425 Base-Backbone interact. energy: -1.088 local terms energy: -136.620510 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -31.081 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: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -392.952079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.952079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.274787 (E_RNA) where: Base-Base interactions energy: -278.938 where: short stacking energy: -112.951 Base-Backbone interact. energy: -0.759 local terms energy: -113.578105 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -33.850 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: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -402.338833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.338833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.163752 (E_RNA) where: Base-Base interactions energy: -276.852 where: short stacking energy: -122.816 Base-Backbone interact. energy: -1.419 local terms energy: -129.893606 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -381.779092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.779092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.902562 (E_RNA) where: Base-Base interactions energy: -267.702 where: short stacking energy: -114.220 Base-Backbone interact. energy: -0.110 local terms energy: -117.090077 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -29.406 Dist. restrs. and SS energy: 3.123 (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: 222 Temperature: 1.150000 Total energy: -347.802066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.802066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.687956 (E_RNA) where: Base-Base interactions energy: -227.880 where: short stacking energy: -98.001 Base-Backbone interact. energy: -0.276 local terms energy: -120.531808 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -380.076776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.076776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.499241 (E_RNA) where: Base-Base interactions energy: -248.787 where: short stacking energy: -96.522 Base-Backbone interact. energy: -0.355 local terms energy: -131.356918 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -34.958 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: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -371.656939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.656939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.172952 (E_RNA) where: Base-Base interactions energy: -247.155 where: short stacking energy: -101.941 Base-Backbone interact. energy: 0.521 local terms energy: -128.539358 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -31.328 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: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -341.524141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.524141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.685279 (E_RNA) where: Base-Base interactions energy: -231.127 where: short stacking energy: -103.748 Base-Backbone interact. energy: -0.066 local terms energy: -110.492043 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -28.517 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: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -314.347958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.347958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.955280 (E_RNA) where: Base-Base interactions energy: -204.222 where: short stacking energy: -87.298 Base-Backbone interact. energy: -0.586 local terms energy: -110.146520 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -19.491 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: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -433.928800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.928800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.082766 (E_RNA) where: Base-Base interactions energy: -292.718 where: short stacking energy: -130.926 Base-Backbone interact. energy: -0.122 local terms energy: -142.242868 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -408.629635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.629635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.793212 (E_RNA) where: Base-Base interactions energy: -277.193 where: short stacking energy: -111.071 Base-Backbone interact. energy: -1.204 local terms energy: -130.396587 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -31.784 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: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -414.997296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.997296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.420955 (E_RNA) where: Base-Base interactions energy: -287.900 where: short stacking energy: -121.163 Base-Backbone interact. energy: -0.241 local terms energy: -127.280254 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -400.883120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.883120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.677795 (E_RNA) where: Base-Base interactions energy: -284.854 where: short stacking energy: -129.653 Base-Backbone interact. energy: -0.106 local terms energy: -119.718102 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -393.290426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.290426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.717341 (E_RNA) where: Base-Base interactions energy: -262.680 where: short stacking energy: -100.733 Base-Backbone interact. energy: 0.665 local terms energy: -134.702669 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -400.360769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.360769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.770491 (E_RNA) where: Base-Base interactions energy: -262.671 where: short stacking energy: -92.473 Base-Backbone interact. energy: -0.971 local terms energy: -138.128624 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -340.761843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.761843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.055201 (E_RNA) where: Base-Base interactions energy: -225.021 where: short stacking energy: -98.498 Base-Backbone interact. energy: -0.067 local terms energy: -115.966814 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -30.784 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: 223 Temperature: 1.250000 Total energy: -345.490213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.490213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.479862 (E_RNA) where: Base-Base interactions energy: -233.494 where: short stacking energy: -105.640 Base-Backbone interact. energy: 0.331 local terms energy: -115.317276 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -26.675 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -314.841723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.841723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.936323 (E_RNA) where: Base-Base interactions energy: -218.106 where: short stacking energy: -94.352 Base-Backbone interact. energy: -0.027 local terms energy: -98.803067 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -23.322 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -329.778316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.778316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.400650 (E_RNA) where: Base-Base interactions energy: -217.712 where: short stacking energy: -112.153 Base-Backbone interact. energy: 0.147 local terms energy: -112.835820 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -30.417 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: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -431.901271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.901271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.271327 (E_RNA) where: Base-Base interactions energy: -300.916 where: short stacking energy: -113.154 Base-Backbone interact. energy: -1.738 local terms energy: -129.617021 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -31.977 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -425.898897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.898897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.283143 (E_RNA) where: Base-Base interactions energy: -286.726 where: short stacking energy: -118.463 Base-Backbone interact. energy: -0.215 local terms energy: -139.341935 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -38.561 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: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -432.534933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.534933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.152498 (E_RNA) where: Base-Base interactions energy: -298.985 where: short stacking energy: -120.983 Base-Backbone interact. energy: -2.142 local terms energy: -133.025214 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -396.071633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.071633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.411552 (E_RNA) where: Base-Base interactions energy: -275.933 where: short stacking energy: -113.071 Base-Backbone interact. energy: -1.084 local terms energy: -122.393769 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -30.386 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -391.625840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.625840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.046579 (E_RNA) where: Base-Base interactions energy: -266.297 where: short stacking energy: -119.644 Base-Backbone interact. energy: 0.213 local terms energy: -127.962106 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -376.239126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.239126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.397962 (E_RNA) where: Base-Base interactions energy: -257.347 where: short stacking energy: -110.207 Base-Backbone interact. energy: -1.174 local terms energy: -118.877612 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -368.951402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.951402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.139715 (E_RNA) where: Base-Base interactions energy: -248.921 where: short stacking energy: -99.686 Base-Backbone interact. energy: -1.613 local terms energy: -120.606223 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -27.848 Dist. restrs. and SS energy: 2.188 (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: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -343.402722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.402722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.151833 (E_RNA) where: Base-Base interactions energy: -222.610 where: short stacking energy: -117.858 Base-Backbone interact. energy: -0.566 local terms energy: -121.975604 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -319.592424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.592424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.523310 (E_RNA) where: Base-Base interactions energy: -208.224 where: short stacking energy: -84.391 Base-Backbone interact. energy: -1.789 local terms energy: -110.510138 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -23.304 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: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -336.261099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.261099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.911879 (E_RNA) where: Base-Base interactions energy: -239.619 where: short stacking energy: -95.923 Base-Backbone interact. energy: -0.804 local terms energy: -100.489301 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -424.252423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.252423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.566185 (E_RNA) where: Base-Base interactions energy: -296.566 where: short stacking energy: -126.655 Base-Backbone interact. energy: 0.588 local terms energy: -128.587704 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -31.002 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: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -433.585312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.585312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.155865 (E_RNA) where: Base-Base interactions energy: -304.238 where: short stacking energy: -130.807 Base-Backbone interact. energy: -0.452 local terms energy: -133.466018 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -421.756488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.756488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.945234 (E_RNA) where: Base-Base interactions energy: -291.813 where: short stacking energy: -126.904 Base-Backbone interact. energy: -1.079 local terms energy: -130.052598 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -34.086 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: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -393.759359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.759359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.217625 (E_RNA) where: Base-Base interactions energy: -277.713 where: short stacking energy: -113.020 Base-Backbone interact. energy: -0.019 local terms energy: -119.485369 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -379.138547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.138547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.915904 (E_RNA) where: Base-Base interactions energy: -255.708 where: short stacking energy: -110.829 Base-Backbone interact. energy: -0.967 local terms energy: -126.241582 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -396.976502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.976502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.470652 (E_RNA) where: Base-Base interactions energy: -261.676 where: short stacking energy: -115.974 Base-Backbone interact. energy: -0.177 local terms energy: -138.617420 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -349.226479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.226479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.578672 (E_RNA) where: Base-Base interactions energy: -234.994 where: short stacking energy: -101.024 Base-Backbone interact. energy: -0.976 local terms energy: -113.608887 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -25.659 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: 225 Temperature: 1.250000 Total energy: -319.023063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.023063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.565088 (E_RNA) where: Base-Base interactions energy: -220.630 where: short stacking energy: -94.227 Base-Backbone interact. energy: -0.169 local terms energy: -98.766695 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -327.261735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.261735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.693602 (E_RNA) where: Base-Base interactions energy: -226.274 where: short stacking energy: -92.071 Base-Backbone interact. energy: 1.913 local terms energy: -106.332273 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -24.973 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -332.657108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.657108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.721247 (E_RNA) where: Base-Base interactions energy: -233.300 where: short stacking energy: -96.112 Base-Backbone interact. energy: -0.383 local terms energy: -103.038514 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -434.687019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.687019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.837426 (E_RNA) where: Base-Base interactions energy: -297.740 where: short stacking energy: -138.335 Base-Backbone interact. energy: -0.243 local terms energy: -139.854002 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -418.058302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.058302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.398840 (E_RNA) where: Base-Base interactions energy: -287.466 where: short stacking energy: -122.053 Base-Backbone interact. energy: -0.626 local terms energy: -130.306180 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -33.805 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: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -406.436793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.436793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.895638 (E_RNA) where: Base-Base interactions energy: -270.905 where: short stacking energy: -118.113 Base-Backbone interact. energy: -0.024 local terms energy: -138.967101 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -410.082790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.082790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.826245 (E_RNA) where: Base-Base interactions energy: -271.916 where: short stacking energy: -109.871 Base-Backbone interact. energy: 0.145 local terms energy: -139.056014 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -390.120201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.120201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.679839 (E_RNA) where: Base-Base interactions energy: -267.312 where: short stacking energy: -113.014 Base-Backbone interact. energy: -0.628 local terms energy: -124.739754 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -29.798 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -383.141170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.141170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.497909 (E_RNA) where: Base-Base interactions energy: -275.645 where: short stacking energy: -107.067 Base-Backbone interact. energy: 0.447 local terms energy: -111.300602 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -26.541 Dist. restrs. and SS energy: 3.357 (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: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -340.519164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.519164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.602472 (E_RNA) where: Base-Base interactions energy: -225.400 where: short stacking energy: -98.610 Base-Backbone interact. energy: -0.091 local terms energy: -119.111686 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -26.846 Dist. restrs. and SS energy: 4.083 (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: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -343.106444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.106444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.259769 (E_RNA) where: Base-Base interactions energy: -233.521 where: short stacking energy: -102.110 Base-Backbone interact. energy: 2.590 local terms energy: -116.328720 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -23.842 Dist. restrs. and SS energy: 4.153 (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: 226 Temperature: 1.300000 Total energy: -337.622561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.622561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.244979 (E_RNA) where: Base-Base interactions energy: -243.785 where: short stacking energy: -103.071 Base-Backbone interact. energy: -1.394 local terms energy: -96.066067 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -316.469249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.469249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.197437 (E_RNA) where: Base-Base interactions energy: -211.379 where: short stacking energy: -100.105 Base-Backbone interact. energy: 0.253 local terms energy: -106.071587 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -27.474 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -433.453376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.453376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.193866 (E_RNA) where: Base-Base interactions energy: -302.337 where: short stacking energy: -124.202 Base-Backbone interact. energy: -0.443 local terms energy: -133.414479 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -421.455820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.455820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.238855 (E_RNA) where: Base-Base interactions energy: -285.718 where: short stacking energy: -126.131 Base-Backbone interact. energy: 0.707 local terms energy: -140.227976 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -31.849 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -412.638787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.638787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.923273 (E_RNA) where: Base-Base interactions energy: -274.870 where: short stacking energy: -112.387 Base-Backbone interact. energy: -1.830 local terms energy: -137.222734 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -398.706947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.706947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.495059 (E_RNA) where: Base-Base interactions energy: -279.427 where: short stacking energy: -119.054 Base-Backbone interact. energy: -1.209 local terms energy: -120.859051 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -404.248151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.248151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.967836 (E_RNA) where: Base-Base interactions energy: -279.785 where: short stacking energy: -113.982 Base-Backbone interact. energy: -0.337 local terms energy: -124.846349 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -35.180 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: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -377.288136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.288136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.645855 (E_RNA) where: Base-Base interactions energy: -260.168 where: short stacking energy: -110.733 Base-Backbone interact. energy: -1.207 local terms energy: -118.270703 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -31.663 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: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -336.637673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.637673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.088268 (E_RNA) where: Base-Base interactions energy: -224.697 where: short stacking energy: -104.828 Base-Backbone interact. energy: -1.128 local terms energy: -113.264014 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -354.192774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.192774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.966732 (E_RNA) where: Base-Base interactions energy: -236.145 where: short stacking energy: -100.682 Base-Backbone interact. energy: -1.140 local terms energy: -120.682547 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -23.483 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -339.466933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.466933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.733742 (E_RNA) where: Base-Base interactions energy: -228.395 where: short stacking energy: -94.872 Base-Backbone interact. energy: -0.053 local terms energy: -111.285401 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -24.123 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: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -294.547773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.547773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.451507 (E_RNA) where: Base-Base interactions energy: -191.717 where: short stacking energy: -65.189 Base-Backbone interact. energy: -0.624 local terms energy: -104.110019 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -13.990 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -439.284145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.284145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.127715 (E_RNA) where: Base-Base interactions energy: -309.751 where: short stacking energy: -125.234 Base-Backbone interact. energy: -1.072 local terms energy: -132.304581 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -421.418898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.418898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.588537 (E_RNA) where: Base-Base interactions energy: -295.667 where: short stacking energy: -119.447 Base-Backbone interact. energy: -2.298 local terms energy: -126.623277 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -408.449665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.449665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.200317 (E_RNA) where: Base-Base interactions energy: -282.564 where: short stacking energy: -108.971 Base-Backbone interact. energy: 0.611 local terms energy: -129.247103 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -26.886 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -413.892678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.892678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.352642 (E_RNA) where: Base-Base interactions energy: -274.035 where: short stacking energy: -114.454 Base-Backbone interact. energy: -0.111 local terms energy: -141.206976 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -34.145 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: 228 Temperature: 1.100000 Total energy: -411.285507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.285507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.678802 (E_RNA) where: Base-Base interactions energy: -278.027 where: short stacking energy: -108.035 Base-Backbone interact. energy: 1.244 local terms energy: -135.895812 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -391.766128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.766128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.050466 (E_RNA) where: Base-Base interactions energy: -272.784 where: short stacking energy: -113.128 Base-Backbone interact. energy: -1.009 local terms energy: -121.257020 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -28.624 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -340.215112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.215112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.773079 (E_RNA) where: Base-Base interactions energy: -228.281 where: short stacking energy: -111.762 Base-Backbone interact. energy: -0.387 local terms energy: -112.104521 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -28.811 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: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -329.301932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.301932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.555916 (E_RNA) where: Base-Base interactions energy: -227.373 where: short stacking energy: -94.102 Base-Backbone interact. energy: -0.581 local terms energy: -107.601593 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -29.719 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -320.233186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.233186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.532018 (E_RNA) where: Base-Base interactions energy: -202.306 where: short stacking energy: -94.930 Base-Backbone interact. energy: -0.347 local terms energy: -118.878592 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -302.467781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.467781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.356652 (E_RNA) where: Base-Base interactions energy: -197.137 where: short stacking energy: -83.637 Base-Backbone interact. energy: -0.526 local terms energy: -105.694025 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -17.420 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -432.219702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.219702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.933926 (E_RNA) where: Base-Base interactions energy: -305.128 where: short stacking energy: -126.883 Base-Backbone interact. energy: 0.128 local terms energy: -130.934517 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -426.695431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.695431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.939330 (E_RNA) where: Base-Base interactions energy: -296.374 where: short stacking energy: -128.713 Base-Backbone interact. energy: -0.362 local terms energy: -132.202858 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -33.851 Dist. restrs. and SS energy: 2.244 (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: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -425.984522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.984522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.502002 (E_RNA) where: Base-Base interactions energy: -302.114 where: short stacking energy: -117.885 Base-Backbone interact. energy: -0.737 local terms energy: -126.650546 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 3.517 (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: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -405.343384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.343384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.643331 (E_RNA) where: Base-Base interactions energy: -277.831 where: short stacking energy: -117.411 Base-Backbone interact. energy: -0.419 local terms energy: -127.392734 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -416.538738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.538738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.964001 (E_RNA) where: Base-Base interactions energy: -295.746 where: short stacking energy: -120.042 Base-Backbone interact. energy: -0.385 local terms energy: -121.832961 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -366.168626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.168626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.317747 (E_RNA) where: Base-Base interactions energy: -240.735 where: short stacking energy: -113.656 Base-Backbone interact. energy: -0.472 local terms energy: -125.111054 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -30.037 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: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -374.726697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.726697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.329826 (E_RNA) where: Base-Base interactions energy: -260.336 where: short stacking energy: -111.543 Base-Backbone interact. energy: -0.590 local terms energy: -117.403496 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -329.462989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.462989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.855208 (E_RNA) where: Base-Base interactions energy: -220.574 where: short stacking energy: -96.249 Base-Backbone interact. energy: -0.646 local terms energy: -108.635695 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -24.114 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: 229 Temperature: 1.300000 Total energy: -308.993803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.993803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.412247 (E_RNA) where: Base-Base interactions energy: -198.595 where: short stacking energy: -102.491 Base-Backbone interact. energy: -0.089 local terms energy: -111.728250 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -24.249 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -311.660334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.660334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.430509 (E_RNA) where: Base-Base interactions energy: -192.066 where: short stacking energy: -89.048 Base-Backbone interact. energy: 0.090 local terms energy: -120.454503 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -27.525 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -429.773002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.773002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.072893 (E_RNA) where: Base-Base interactions energy: -289.451 where: short stacking energy: -125.496 Base-Backbone interact. energy: 0.571 local terms energy: -144.192891 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -432.661697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.661697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.274893 (E_RNA) where: Base-Base interactions energy: -293.789 where: short stacking energy: -119.970 Base-Backbone interact. energy: -0.986 local terms energy: -140.500360 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -409.620258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.620258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.994872 (E_RNA) where: Base-Base interactions energy: -274.523 where: short stacking energy: -122.789 Base-Backbone interact. energy: -0.036 local terms energy: -136.435800 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -415.692616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.692616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.325782 (E_RNA) where: Base-Base interactions energy: -287.160 where: short stacking energy: -117.326 Base-Backbone interact. energy: -0.750 local terms energy: -131.415731 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -411.017135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.017135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.545149 (E_RNA) where: Base-Base interactions energy: -276.686 where: short stacking energy: -110.317 Base-Backbone interact. energy: -1.268 local terms energy: -133.590973 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -34.317 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: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -338.019523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.019523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.210618 (E_RNA) where: Base-Base interactions energy: -224.152 where: short stacking energy: -104.109 Base-Backbone interact. energy: -0.902 local terms energy: -113.156793 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -32.065 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: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -352.987296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.987296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.304149 (E_RNA) where: Base-Base interactions energy: -238.076 where: short stacking energy: -114.384 Base-Backbone interact. energy: -0.897 local terms energy: -118.331057 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 4.317 (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: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -346.223594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.223594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.466739 (E_RNA) where: Base-Base interactions energy: -227.791 where: short stacking energy: -106.383 Base-Backbone interact. energy: -0.249 local terms energy: -118.427221 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -29.971 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: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -303.121987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.121987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.251822 (E_RNA) where: Base-Base interactions energy: -208.403 where: short stacking energy: -83.646 Base-Backbone interact. energy: -0.543 local terms energy: -95.306260 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -22.629 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -285.684594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.684594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.881604 (E_RNA) where: Base-Base interactions energy: -190.219 where: short stacking energy: -84.034 Base-Backbone interact. energy: -0.865 local terms energy: -95.797433 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -428.327126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.327126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.884912 (E_RNA) where: Base-Base interactions energy: -287.484 where: short stacking energy: -127.401 Base-Backbone interact. energy: -0.584 local terms energy: -144.816941 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 4.558 (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: 231 Temperature: 0.950000 Total energy: -417.219473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.219473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.339244 (E_RNA) where: Base-Base interactions energy: -280.989 where: short stacking energy: -120.529 Base-Backbone interact. energy: -1.218 local terms energy: -137.132116 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -418.025133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.025133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.156661 (E_RNA) where: Base-Base interactions energy: -288.799 where: short stacking energy: -126.717 Base-Backbone interact. energy: -0.848 local terms energy: -132.509705 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -407.637934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.637934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.029673 (E_RNA) where: Base-Base interactions energy: -280.485 where: short stacking energy: -110.475 Base-Backbone interact. energy: -0.581 local terms energy: -128.963551 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -381.516114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.516114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.849992 (E_RNA) where: Base-Base interactions energy: -269.676 where: short stacking energy: -101.271 Base-Backbone interact. energy: -1.129 local terms energy: -112.044455 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -359.564816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.564816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.462553 (E_RNA) where: Base-Base interactions energy: -244.693 where: short stacking energy: -102.681 Base-Backbone interact. energy: 0.054 local terms energy: -118.823301 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -26.199 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -357.889460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.889460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.639869 (E_RNA) where: Base-Base interactions energy: -252.497 where: short stacking energy: -110.625 Base-Backbone interact. energy: -1.438 local terms energy: -107.704459 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -25.755 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -331.903933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.903933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.034542 (E_RNA) where: Base-Base interactions energy: -229.029 where: short stacking energy: -112.915 Base-Backbone interact. energy: -0.155 local terms energy: -104.850460 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -28.624 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: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -288.890625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.890625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.405769 (E_RNA) where: Base-Base interactions energy: -180.979 where: short stacking energy: -91.630 Base-Backbone interact. energy: -0.169 local terms energy: -110.258343 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -302.133765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.133765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.244863 (E_RNA) where: Base-Base interactions energy: -196.210 where: short stacking energy: -83.825 Base-Backbone interact. energy: 2.171 local terms energy: -109.205568 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -24.249 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -414.565696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.565696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.597675 (E_RNA) where: Base-Base interactions energy: -277.212 where: short stacking energy: -125.358 Base-Backbone interact. energy: -0.386 local terms energy: -137.999691 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -35.917 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: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -414.063620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.063620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.608755 (E_RNA) where: Base-Base interactions energy: -280.055 where: short stacking energy: -125.369 Base-Backbone interact. energy: 0.589 local terms energy: -138.143174 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -432.644984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.644984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.124440 (E_RNA) where: Base-Base interactions energy: -290.619 where: short stacking energy: -108.128 Base-Backbone interact. energy: -0.572 local terms energy: -143.932768 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -38.519 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: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -403.219597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.219597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.323284 (E_RNA) where: Base-Base interactions energy: -271.171 where: short stacking energy: -117.185 Base-Backbone interact. energy: -0.268 local terms energy: -135.883953 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -370.871155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.871155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.072424 (E_RNA) where: Base-Base interactions energy: -251.600 where: short stacking energy: -120.775 Base-Backbone interact. energy: -1.103 local terms energy: -118.368966 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -28.928 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: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -408.545417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.545417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.325111 (E_RNA) where: Base-Base interactions energy: -288.451 where: short stacking energy: -110.974 Base-Backbone interact. energy: -0.542 local terms energy: -121.332343 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -32.032 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: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -347.535061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.535061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.993838 (E_RNA) where: Base-Base interactions energy: -232.254 where: short stacking energy: -97.218 Base-Backbone interact. energy: -0.937 local terms energy: -117.802613 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -19.500 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -354.515351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.515351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.206329 (E_RNA) where: Base-Base interactions energy: -235.200 where: short stacking energy: -108.937 Base-Backbone interact. energy: -0.753 local terms energy: -119.253643 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -30.958 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: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -329.101378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.101378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.184901 (E_RNA) where: Base-Base interactions energy: -229.318 where: short stacking energy: -104.298 Base-Backbone interact. energy: -0.749 local terms energy: -101.118195 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -25.751 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -295.685131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.685131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.555957 (E_RNA) where: Base-Base interactions energy: -197.648 where: short stacking energy: -88.180 Base-Backbone interact. energy: -0.412 local terms energy: -102.496144 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -20.240 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -429.396514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.396514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.374035 (E_RNA) where: Base-Base interactions energy: -287.586 where: short stacking energy: -127.306 Base-Backbone interact. energy: -0.845 local terms energy: -141.942928 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -429.328645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.328645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.514657 (E_RNA) where: Base-Base interactions energy: -290.204 where: short stacking energy: -113.437 Base-Backbone interact. energy: -0.472 local terms energy: -141.838532 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -407.435760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.435760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.335772 (E_RNA) where: Base-Base interactions energy: -280.318 where: short stacking energy: -122.519 Base-Backbone interact. energy: -1.514 local terms energy: -127.503566 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -391.792647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.792647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.512358 (E_RNA) where: Base-Base interactions energy: -265.910 where: short stacking energy: -113.626 Base-Backbone interact. energy: -0.359 local terms energy: -129.243815 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -374.544102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.544102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.348635 (E_RNA) where: Base-Base interactions energy: -253.379 where: short stacking energy: -105.911 Base-Backbone interact. energy: -1.545 local terms energy: -121.424743 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -378.751244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.751244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.744710 (E_RNA) where: Base-Base interactions energy: -259.949 where: short stacking energy: -104.807 Base-Backbone interact. energy: -0.138 local terms energy: -119.658366 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -28.921 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: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -362.879095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.879095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.099845 (E_RNA) where: Base-Base interactions energy: -238.340 where: short stacking energy: -101.963 Base-Backbone interact. energy: -1.344 local terms energy: -123.415595 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -28.200 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: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -340.126347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.126347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.482291 (E_RNA) where: Base-Base interactions energy: -233.516 where: short stacking energy: -101.079 Base-Backbone interact. energy: -0.470 local terms energy: -107.496623 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -314.314755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.314755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.987710 (E_RNA) where: Base-Base interactions energy: -206.400 where: short stacking energy: -96.126 Base-Backbone interact. energy: -0.684 local terms energy: -108.903033 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -284.546046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.546046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.110959 (E_RNA) where: Base-Base interactions energy: -188.146 where: short stacking energy: -77.175 Base-Backbone interact. energy: -0.370 local terms energy: -99.594153 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -14.288 Dist. restrs. and SS energy: 3.565 (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: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -433.491939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.491939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.973107 (E_RNA) where: Base-Base interactions energy: -311.193 where: short stacking energy: -118.817 Base-Backbone interact. energy: -0.364 local terms energy: -125.416128 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -427.556468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.556468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.484469 (E_RNA) where: Base-Base interactions energy: -282.709 where: short stacking energy: -130.809 Base-Backbone interact. energy: -1.635 local terms energy: -144.139984 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -414.162168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.162168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.921141 (E_RNA) where: Base-Base interactions energy: -283.581 where: short stacking energy: -119.513 Base-Backbone interact. energy: -0.310 local terms energy: -134.030736 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 3.759 (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: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -400.708291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.708291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.514075 (E_RNA) where: Base-Base interactions energy: -278.543 where: short stacking energy: -118.870 Base-Backbone interact. energy: -0.215 local terms energy: -125.755413 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -27.352 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -407.894715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.894715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.096050 (E_RNA) where: Base-Base interactions energy: -290.239 where: short stacking energy: -112.478 Base-Backbone interact. energy: -1.002 local terms energy: -118.855637 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -376.967619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.967619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.104051 (E_RNA) where: Base-Base interactions energy: -264.672 where: short stacking energy: -116.008 Base-Backbone interact. energy: -0.151 local terms energy: -113.280204 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -335.550003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.550003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.240617 (E_RNA) where: Base-Base interactions energy: -231.608 where: short stacking energy: -105.247 Base-Backbone interact. energy: -0.236 local terms energy: -104.397007 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -28.599 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: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -348.464236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.464236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.947176 (E_RNA) where: Base-Base interactions energy: -228.207 where: short stacking energy: -110.979 Base-Backbone interact. energy: 0.626 local terms energy: -121.365716 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -32.305 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: 234 Temperature: 1.300000 Total energy: -309.677612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.677612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.192108 (E_RNA) where: Base-Base interactions energy: -202.162 where: short stacking energy: -86.092 Base-Backbone interact. energy: -0.166 local terms energy: -107.864756 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -22.345 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: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -302.404867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.404867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.819595 (E_RNA) where: Base-Base interactions energy: -196.012 where: short stacking energy: -79.976 Base-Backbone interact. energy: -0.734 local terms energy: -107.074003 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -447.719214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.719214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.014020 (E_RNA) where: Base-Base interactions energy: -308.403 where: short stacking energy: -133.199 Base-Backbone interact. energy: -0.225 local terms energy: -142.385296 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -424.081798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.081798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.629982 (E_RNA) where: Base-Base interactions energy: -277.923 where: short stacking energy: -105.674 Base-Backbone interact. energy: -1.542 local terms energy: -145.165170 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -32.900 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -411.176462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.176462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.180124 (E_RNA) where: Base-Base interactions energy: -289.312 where: short stacking energy: -119.063 Base-Backbone interact. energy: -0.161 local terms energy: -124.707318 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -32.047 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -392.047507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.047507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.750777 (E_RNA) where: Base-Base interactions energy: -272.702 where: short stacking energy: -117.945 Base-Backbone interact. energy: -0.139 local terms energy: -122.909552 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -32.971 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -409.010976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.010976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.881477 (E_RNA) where: Base-Base interactions energy: -282.082 where: short stacking energy: -121.424 Base-Backbone interact. energy: 0.230 local terms energy: -128.029770 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -379.483028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.483028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.534474 (E_RNA) where: Base-Base interactions energy: -258.697 where: short stacking energy: -114.469 Base-Backbone interact. energy: 0.175 local terms energy: -126.011941 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 5.051 (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: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -314.184301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.184301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.453172 (E_RNA) where: Base-Base interactions energy: -192.320 where: short stacking energy: -93.416 Base-Backbone interact. energy: -0.699 local terms energy: -123.434493 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -21.988 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: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -336.606779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.606779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.540235 (E_RNA) where: Base-Base interactions energy: -218.362 where: short stacking energy: -100.356 Base-Backbone interact. energy: -0.823 local terms energy: -118.355957 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -24.549 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: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -320.516245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.516245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.955535 (E_RNA) where: Base-Base interactions energy: -209.107 where: short stacking energy: -100.161 Base-Backbone interact. energy: -0.059 local terms energy: -115.789893 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -25.455 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -280.921126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.921126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.581862 (E_RNA) where: Base-Base interactions energy: -172.981 where: short stacking energy: -67.644 Base-Backbone interact. energy: -1.287 local terms energy: -107.313853 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -19.087 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: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -446.593834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.593834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.918408 (E_RNA) where: Base-Base interactions energy: -300.879 where: short stacking energy: -136.043 Base-Backbone interact. energy: 1.573 local terms energy: -151.612592 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -416.647024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.647024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.194755 (E_RNA) where: Base-Base interactions energy: -284.986 where: short stacking energy: -114.067 Base-Backbone interact. energy: -1.271 local terms energy: -131.937770 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -30.010 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -418.912961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.912961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.246141 (E_RNA) where: Base-Base interactions energy: -288.712 where: short stacking energy: -122.877 Base-Backbone interact. energy: -1.572 local terms energy: -131.961446 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -393.107087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.107087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.917756 (E_RNA) where: Base-Base interactions energy: -274.492 where: short stacking energy: -120.391 Base-Backbone interact. energy: -0.093 local terms energy: -120.332503 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -406.067548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.067548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.178558 (E_RNA) where: Base-Base interactions energy: -284.275 where: short stacking energy: -120.420 Base-Backbone interact. energy: -0.146 local terms energy: -122.757480 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -376.975196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.975196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.310342 (E_RNA) where: Base-Base interactions energy: -259.175 where: short stacking energy: -106.052 Base-Backbone interact. energy: -1.232 local terms energy: -120.904143 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -27.223 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -351.553631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.553631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.604031 (E_RNA) where: Base-Base interactions energy: -235.565 where: short stacking energy: -99.187 Base-Backbone interact. energy: -1.546 local terms energy: -115.493330 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -25.251 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: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -305.101148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.101148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.568765 (E_RNA) where: Base-Base interactions energy: -190.707 where: short stacking energy: -82.743 Base-Backbone interact. energy: -0.326 local terms energy: -115.535235 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -15.863 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -303.955876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.955876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.313330 (E_RNA) where: Base-Base interactions energy: -192.535 where: short stacking energy: -86.715 Base-Backbone interact. energy: 0.655 local terms energy: -112.433281 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -28.429 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: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -295.250718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.250718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.702555 (E_RNA) where: Base-Base interactions energy: -195.125 where: short stacking energy: -85.646 Base-Backbone interact. energy: -2.073 local terms energy: -98.504513 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -23.699 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: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -454.204153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.204153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.791201 (E_RNA) where: Base-Base interactions energy: -305.198 where: short stacking energy: -137.822 Base-Backbone interact. energy: -0.795 local terms energy: -151.798445 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 3.587 (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: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -410.062956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.062956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.623353 (E_RNA) where: Base-Base interactions energy: -276.764 where: short stacking energy: -117.820 Base-Backbone interact. energy: -1.909 local terms energy: -134.950297 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -414.853143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.853143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.620825 (E_RNA) where: Base-Base interactions energy: -285.853 where: short stacking energy: -123.776 Base-Backbone interact. energy: 0.129 local terms energy: -129.896400 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -30.785 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: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -419.090219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.090219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.398830 (E_RNA) where: Base-Base interactions energy: -294.486 where: short stacking energy: -107.134 Base-Backbone interact. energy: 0.486 local terms energy: -126.398131 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -29.605 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -393.796495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.796495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.633003 (E_RNA) where: Base-Base interactions energy: -260.844 where: short stacking energy: -113.404 Base-Backbone interact. energy: -0.904 local terms energy: -132.885128 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -31.467 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -362.130552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.130552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.660780 (E_RNA) where: Base-Base interactions energy: -243.648 where: short stacking energy: -107.712 Base-Backbone interact. energy: -0.258 local terms energy: -118.754793 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -34.045 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: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -391.858432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.858432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.607444 (E_RNA) where: Base-Base interactions energy: -264.997 where: short stacking energy: -118.818 Base-Backbone interact. energy: -0.079 local terms energy: -127.531089 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -30.902 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -317.745749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.745749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.234881 (E_RNA) where: Base-Base interactions energy: -214.350 where: short stacking energy: -97.364 Base-Backbone interact. energy: -0.242 local terms energy: -104.642628 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -21.370 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: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -284.440870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.440870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.216846 (E_RNA) where: Base-Base interactions energy: -171.356 where: short stacking energy: -75.577 Base-Backbone interact. energy: -0.436 local terms energy: -113.424118 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -16.075 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: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -313.472165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.472165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.179418 (E_RNA) where: Base-Base interactions energy: -200.265 where: short stacking energy: -93.527 Base-Backbone interact. energy: -0.490 local terms energy: -114.424328 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -23.749 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -442.777906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.777906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.313821 (E_RNA) where: Base-Base interactions energy: -292.816 where: short stacking energy: -128.113 Base-Backbone interact. energy: -0.313 local terms energy: -153.184926 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 3.536 (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: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -410.550554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.550554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.503115 (E_RNA) where: Base-Base interactions energy: -277.284 where: short stacking energy: -126.191 Base-Backbone interact. energy: -0.018 local terms energy: -136.201140 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -420.300387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.300387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.114883 (E_RNA) where: Base-Base interactions energy: -301.895 where: short stacking energy: -120.548 Base-Backbone interact. energy: -0.304 local terms energy: -118.915077 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -33.038 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: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -398.185837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.185837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.185088 (E_RNA) where: Base-Base interactions energy: -258.579 where: short stacking energy: -117.474 Base-Backbone interact. energy: 0.185 local terms energy: -140.791060 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -393.621822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.621822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.053442 (E_RNA) where: Base-Base interactions energy: -261.032 where: short stacking energy: -108.465 Base-Backbone interact. energy: 0.033 local terms energy: -136.055167 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -393.323746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.323746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.460884 (E_RNA) where: Base-Base interactions energy: -263.383 where: short stacking energy: -118.554 Base-Backbone interact. energy: 0.233 local terms energy: -130.311399 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -34.077 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: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -382.159948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.159948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.932471 (E_RNA) where: Base-Base interactions energy: -259.295 where: short stacking energy: -113.307 Base-Backbone interact. energy: -0.149 local terms energy: -123.488418 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -34.295 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: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -314.133916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.133916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.983385 (E_RNA) where: Base-Base interactions energy: -200.719 where: short stacking energy: -85.592 Base-Backbone interact. energy: 0.641 local terms energy: -115.906070 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -322.098143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.098143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.921921 (E_RNA) where: Base-Base interactions energy: -207.744 where: short stacking energy: -95.768 Base-Backbone interact. energy: -0.222 local terms energy: -114.955125 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -25.126 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: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -272.767817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.767817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.995089 (E_RNA) where: Base-Base interactions energy: -183.144 where: short stacking energy: -75.299 Base-Backbone interact. energy: 0.847 local terms energy: -92.697168 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -16.023 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -430.985403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.985403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.228767 (E_RNA) where: Base-Base interactions energy: -287.375 where: short stacking energy: -124.972 Base-Backbone interact. energy: -1.296 local terms energy: -145.557523 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -428.052564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.052564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.819610 (E_RNA) where: Base-Base interactions energy: -299.593 where: short stacking energy: -123.277 Base-Backbone interact. energy: -0.338 local terms energy: -128.889030 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -33.823 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -414.871757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.871757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.950621 (E_RNA) where: Base-Base interactions energy: -278.568 where: short stacking energy: -124.231 Base-Backbone interact. energy: -0.032 local terms energy: -140.350328 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -395.789349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.789349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.498733 (E_RNA) where: Base-Base interactions energy: -272.094 where: short stacking energy: -102.399 Base-Backbone interact. energy: -0.267 local terms energy: -127.136966 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -419.784659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.784659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.041931 (E_RNA) where: Base-Base interactions energy: -280.871 where: short stacking energy: -117.679 Base-Backbone interact. energy: -0.782 local terms energy: -139.388876 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -379.905712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.905712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.146654 (E_RNA) where: Base-Base interactions energy: -257.003 where: short stacking energy: -115.035 Base-Backbone interact. energy: -0.174 local terms energy: -123.969917 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -345.186544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.186544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.649095 (E_RNA) where: Base-Base interactions energy: -237.209 where: short stacking energy: -105.341 Base-Backbone interact. energy: -0.272 local terms energy: -108.168922 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -21.922 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: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -323.877164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.877164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.571360 (E_RNA) where: Base-Base interactions energy: -217.070 where: short stacking energy: -99.679 Base-Backbone interact. energy: 0.220 local terms energy: -107.720664 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -26.218 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: 239 Temperature: 1.300000 Total energy: -313.087583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.087583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.326794 (E_RNA) where: Base-Base interactions energy: -217.224 where: short stacking energy: -108.413 Base-Backbone interact. energy: -0.062 local terms energy: -97.039936 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -305.978085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.978085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.233709 (E_RNA) where: Base-Base interactions energy: -201.029 where: short stacking energy: -88.978 Base-Backbone interact. energy: -0.049 local terms energy: -106.155683 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -21.838 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -427.917817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.917817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.590652 (E_RNA) where: Base-Base interactions energy: -293.693 where: short stacking energy: -130.466 Base-Backbone interact. energy: -0.689 local terms energy: -135.207979 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -435.819154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.819154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.388648 (E_RNA) where: Base-Base interactions energy: -303.790 where: short stacking energy: -125.779 Base-Backbone interact. energy: 1.069 local terms energy: -136.668196 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -428.299746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.299746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.013328 (E_RNA) where: Base-Base interactions energy: -290.337 where: short stacking energy: -126.065 Base-Backbone interact. energy: -0.244 local terms energy: -141.431799 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 3.714 (S_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: 240 Temperature: 1.050000 Total energy: -409.361289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.361289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.154338 (E_RNA) where: Base-Base interactions energy: -274.244 where: short stacking energy: -117.362 Base-Backbone interact. energy: -0.129 local terms energy: -138.780969 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -384.481071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.481071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.182194 (E_RNA) where: Base-Base interactions energy: -265.597 where: short stacking energy: -113.931 Base-Backbone interact. energy: -0.858 local terms energy: -121.727198 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -392.322014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.322014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.208799 (E_RNA) where: Base-Base interactions energy: -259.506 where: short stacking energy: -107.755 Base-Backbone interact. energy: -0.988 local terms energy: -132.714528 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -30.922 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -336.604550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.604550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.422393 (E_RNA) where: Base-Base interactions energy: -216.448 where: short stacking energy: -102.507 Base-Backbone interact. energy: -2.072 local terms energy: -118.901623 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -25.600 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -337.847856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.847856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.023772 (E_RNA) where: Base-Base interactions energy: -224.952 where: short stacking energy: -100.413 Base-Backbone interact. energy: -0.856 local terms energy: -113.216117 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -23.181 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -314.837649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.837649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.452372 (E_RNA) where: Base-Base interactions energy: -205.677 where: short stacking energy: -96.978 Base-Backbone interact. energy: -0.507 local terms energy: -109.268940 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -31.216 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -289.518254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.518254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.655125 (E_RNA) where: Base-Base interactions energy: -201.069 where: short stacking energy: -83.876 Base-Backbone interact. energy: -0.497 local terms energy: -88.089393 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -17.882 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: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -420.402295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.402295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.221373 (E_RNA) where: Base-Base interactions energy: -290.224 where: short stacking energy: -128.483 Base-Backbone interact. energy: 1.726 local terms energy: -135.724113 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -438.459401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.459401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.585346 (E_RNA) where: Base-Base interactions energy: -309.537 where: short stacking energy: -125.114 Base-Backbone interact. energy: -0.114 local terms energy: -131.934478 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -405.782418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.782418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.427246 (E_RNA) where: Base-Base interactions energy: -273.477 where: short stacking energy: -114.146 Base-Backbone interact. energy: -0.751 local terms energy: -135.198967 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -33.126 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -408.072397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.072397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.794599 (E_RNA) where: Base-Base interactions energy: -280.087 where: short stacking energy: -129.444 Base-Backbone interact. energy: -0.318 local terms energy: -131.389853 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -401.781806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.781806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.776812 (E_RNA) where: Base-Base interactions energy: -281.714 where: short stacking energy: -122.318 Base-Backbone interact. energy: -1.199 local terms energy: -122.863864 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -357.838766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.838766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.971632 (E_RNA) where: Base-Base interactions energy: -247.892 where: short stacking energy: -108.111 Base-Backbone interact. energy: 3.853 local terms energy: -113.932157 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -29.085 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: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -376.214914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.214914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.549615 (E_RNA) where: Base-Base interactions energy: -270.450 where: short stacking energy: -114.158 Base-Backbone interact. energy: -0.811 local terms energy: -106.288436 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -30.364 Dist. restrs. and SS energy: 1.335 (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: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -341.509626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.509626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.254999 (E_RNA) where: Base-Base interactions energy: -225.485 where: short stacking energy: -111.080 Base-Backbone interact. energy: -1.332 local terms energy: -115.438379 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -32.872 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -311.404655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.404655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.152533 (E_RNA) where: Base-Base interactions energy: -220.481 where: short stacking energy: -101.075 Base-Backbone interact. energy: -0.471 local terms energy: -92.200155 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -24.479 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -292.265241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.265241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.206539 (E_RNA) where: Base-Base interactions energy: -188.485 where: short stacking energy: -86.914 Base-Backbone interact. energy: 0.810 local terms energy: -108.531392 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -444.871536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.871536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.432657 (E_RNA) where: Base-Base interactions energy: -325.256 where: short stacking energy: -130.078 Base-Backbone interact. energy: -0.162 local terms energy: -123.014882 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -429.761759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.761759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.882183 (E_RNA) where: Base-Base interactions energy: -292.686 where: short stacking energy: -115.497 Base-Backbone interact. energy: -1.953 local terms energy: -138.242722 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -30.491 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -405.416644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.416644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.862375 (E_RNA) where: Base-Base interactions energy: -283.422 where: short stacking energy: -118.914 Base-Backbone interact. energy: -0.364 local terms energy: -122.076498 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -29.970 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: 242 Temperature: 1.050000 Total energy: -396.174482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.174482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.572943 (E_RNA) where: Base-Base interactions energy: -274.661 where: short stacking energy: -121.517 Base-Backbone interact. energy: -0.473 local terms energy: -124.439498 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 3.398 (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: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -409.112010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.112010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.411661 (E_RNA) where: Base-Base interactions energy: -290.861 where: short stacking energy: -122.653 Base-Backbone interact. energy: -0.356 local terms energy: -122.194696 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -31.164 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -350.530282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.530282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.949876 (E_RNA) where: Base-Base interactions energy: -230.770 where: short stacking energy: -110.402 Base-Backbone interact. energy: -0.344 local terms energy: -119.836650 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -28.046 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -373.204463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.204463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.846296 (E_RNA) where: Base-Base interactions energy: -253.239 where: short stacking energy: -111.351 Base-Backbone interact. energy: -0.867 local terms energy: -123.739388 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -326.531296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.531296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.626385 (E_RNA) where: Base-Base interactions energy: -219.987 where: short stacking energy: -107.837 Base-Backbone interact. energy: -1.523 local terms energy: -106.115684 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -334.119118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.119118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.235928 (E_RNA) where: Base-Base interactions energy: -225.388 where: short stacking energy: -102.758 Base-Backbone interact. energy: -0.291 local terms energy: -108.557306 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -27.793 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: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -305.092073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.092073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.480089 (E_RNA) where: Base-Base interactions energy: -206.009 where: short stacking energy: -90.954 Base-Backbone interact. energy: -0.663 local terms energy: -98.807883 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -22.434 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: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -432.027963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.027963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.344143 (E_RNA) where: Base-Base interactions energy: -298.203 where: short stacking energy: -113.064 Base-Backbone interact. energy: -3.088 local terms energy: -133.052878 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 2.316 (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: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -424.944313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.944313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.447007 (E_RNA) where: Base-Base interactions energy: -293.516 where: short stacking energy: -113.920 Base-Backbone interact. energy: 0.174 local terms energy: -135.105541 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 3.503 (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: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -416.976529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.976529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.624704 (E_RNA) where: Base-Base interactions energy: -282.095 where: short stacking energy: -118.391 Base-Backbone interact. energy: -0.102 local terms energy: -135.428154 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -414.078955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.078955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.511970 (E_RNA) where: Base-Base interactions energy: -282.557 where: short stacking energy: -113.623 Base-Backbone interact. energy: -0.727 local terms energy: -132.228267 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -377.423129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.423129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.619854 (E_RNA) where: Base-Base interactions energy: -263.588 where: short stacking energy: -111.073 Base-Backbone interact. energy: 0.915 local terms energy: -117.946318 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -351.826088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.826088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.287872 (E_RNA) where: Base-Base interactions energy: -219.270 where: short stacking energy: -107.480 Base-Backbone interact. energy: -0.463 local terms energy: -132.555449 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -31.074 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: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -355.302827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.302827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.497063 (E_RNA) where: Base-Base interactions energy: -240.755 where: short stacking energy: -110.726 Base-Backbone interact. energy: -0.245 local terms energy: -114.497456 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -28.495 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: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -326.517400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.517400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.163119 (E_RNA) where: Base-Base interactions energy: -216.594 where: short stacking energy: -99.973 Base-Backbone interact. energy: -0.443 local terms energy: -110.126385 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -21.092 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: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -320.892882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.892882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.422597 (E_RNA) where: Base-Base interactions energy: -217.300 where: short stacking energy: -90.849 Base-Backbone interact. energy: -0.405 local terms energy: -103.717467 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -23.119 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -283.036980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.036980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.843419 (E_RNA) where: Base-Base interactions energy: -184.708 where: short stacking energy: -85.523 Base-Backbone interact. energy: -0.284 local terms energy: -99.852107 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -18.680 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: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -437.945846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.945846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.028177 (E_RNA) where: Base-Base interactions energy: -293.763 where: short stacking energy: -132.734 Base-Backbone interact. energy: 0.153 local terms energy: -148.417998 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -439.473522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.473522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.145273 (E_RNA) where: Base-Base interactions energy: -303.050 where: short stacking energy: -129.912 Base-Backbone interact. energy: -0.871 local terms energy: -138.224535 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -414.259175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.259175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.302622 (E_RNA) where: Base-Base interactions energy: -278.407 where: short stacking energy: -122.202 Base-Backbone interact. energy: -0.317 local terms energy: -139.578630 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 4.043 (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: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -421.282854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.282854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.681258 (E_RNA) where: Base-Base interactions energy: -289.767 where: short stacking energy: -120.627 Base-Backbone interact. energy: -1.050 local terms energy: -133.864023 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 3.398 (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: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -399.545665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.545665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.012264 (E_RNA) where: Base-Base interactions energy: -278.239 where: short stacking energy: -113.263 Base-Backbone interact. energy: -0.195 local terms energy: -123.578186 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -32.789 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: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -349.142278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.142278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.569867 (E_RNA) where: Base-Base interactions energy: -235.969 where: short stacking energy: -109.127 Base-Backbone interact. energy: 0.245 local terms energy: -113.845919 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -27.544 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: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -338.863270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.863270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.735730 (E_RNA) where: Base-Base interactions energy: -213.779 where: short stacking energy: -95.154 Base-Backbone interact. energy: -0.823 local terms energy: -125.133016 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -29.946 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -325.168391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.168391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.479661 (E_RNA) where: Base-Base interactions energy: -210.155 where: short stacking energy: -103.309 Base-Backbone interact. energy: -1.427 local terms energy: -115.898297 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -319.834418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.834418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.386195 (E_RNA) where: Base-Base interactions energy: -201.976 where: short stacking energy: -82.518 Base-Backbone interact. energy: 1.034 local terms energy: -119.444139 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -24.237 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: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -305.924453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.924453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.080052 (E_RNA) where: Base-Base interactions energy: -193.419 where: short stacking energy: -91.009 Base-Backbone interact. energy: -0.100 local terms energy: -114.560902 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -438.210026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.210026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.114363 (E_RNA) where: Base-Base interactions energy: -293.503 where: short stacking energy: -124.912 Base-Backbone interact. energy: -0.275 local terms energy: -146.335598 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -417.612462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.612462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.288380 (E_RNA) where: Base-Base interactions energy: -282.533 where: short stacking energy: -117.792 Base-Backbone interact. energy: -1.653 local terms energy: -136.102971 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -435.518055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.518055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.204670 (E_RNA) where: Base-Base interactions energy: -298.315 where: short stacking energy: -125.510 Base-Backbone interact. energy: 0.178 local terms energy: -140.067743 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -404.042498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.042498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.711037 (E_RNA) where: Base-Base interactions energy: -274.623 where: short stacking energy: -122.090 Base-Backbone interact. energy: -0.420 local terms energy: -132.668092 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -394.732866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.732866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.739362 (E_RNA) where: Base-Base interactions energy: -266.153 where: short stacking energy: -111.264 Base-Backbone interact. energy: -1.384 local terms energy: -130.202629 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -375.000273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.000273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.467587 (E_RNA) where: Base-Base interactions energy: -265.707 where: short stacking energy: -113.573 Base-Backbone interact. energy: -0.015 local terms energy: -112.746437 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -345.253663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.253663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.020645 (E_RNA) where: Base-Base interactions energy: -232.104 where: short stacking energy: -101.229 Base-Backbone interact. energy: -0.352 local terms energy: -113.564324 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -26.815 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -335.776544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.776544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.506754 (E_RNA) where: Base-Base interactions energy: -224.907 where: short stacking energy: -110.753 Base-Backbone interact. energy: -0.473 local terms energy: -112.126339 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -24.944 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -301.280499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.280499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.816066 (E_RNA) where: Base-Base interactions energy: -194.977 where: short stacking energy: -95.439 Base-Backbone interact. energy: 0.716 local terms energy: -108.554810 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -315.957818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.957818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.481957 (E_RNA) where: Base-Base interactions energy: -206.560 where: short stacking energy: -89.077 Base-Backbone interact. energy: -0.379 local terms energy: -109.542422 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -434.528008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.528008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.908512 (E_RNA) where: Base-Base interactions energy: -302.676 where: short stacking energy: -122.324 Base-Backbone interact. energy: -0.331 local terms energy: -134.901707 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -439.264247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.264247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.787517 (E_RNA) where: Base-Base interactions energy: -306.108 where: short stacking energy: -128.462 Base-Backbone interact. energy: -0.677 local terms energy: -135.003090 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -405.819290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.819290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.426511 (E_RNA) where: Base-Base interactions energy: -277.260 where: short stacking energy: -128.110 Base-Backbone interact. energy: -0.716 local terms energy: -132.450166 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -423.451700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.451700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.034218 (E_RNA) where: Base-Base interactions energy: -294.521 where: short stacking energy: -116.756 Base-Backbone interact. energy: -0.085 local terms energy: -130.427858 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -396.556517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.556517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.329553 (E_RNA) where: Base-Base interactions energy: -268.809 where: short stacking energy: -114.168 Base-Backbone interact. energy: -0.067 local terms energy: -132.453733 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -377.502987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.502987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.516546 (E_RNA) where: Base-Base interactions energy: -274.552 where: short stacking energy: -111.501 Base-Backbone interact. energy: -1.130 local terms energy: -102.834279 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -29.544 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -347.480908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.480908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.744148 (E_RNA) where: Base-Base interactions energy: -222.422 where: short stacking energy: -103.172 Base-Backbone interact. energy: 3.988 local terms energy: -129.309631 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -28.905 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: 246 Temperature: 1.250000 Total energy: -314.131169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.131169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.689655 (E_RNA) where: Base-Base interactions energy: -209.800 where: short stacking energy: -87.809 Base-Backbone interact. energy: 1.004 local terms energy: -105.893359 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -24.920 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -311.957589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.957589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.721605 (E_RNA) where: Base-Base interactions energy: -202.304 where: short stacking energy: -93.440 Base-Backbone interact. energy: -0.656 local terms energy: -109.761361 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -24.674 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -297.465928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.465928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.028235 (E_RNA) where: Base-Base interactions energy: -201.817 where: short stacking energy: -84.899 Base-Backbone interact. energy: -0.336 local terms energy: -98.875986 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -430.912380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.912380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.189183 (E_RNA) where: Base-Base interactions energy: -292.947 where: short stacking energy: -121.792 Base-Backbone interact. energy: -0.625 local terms energy: -139.616987 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -418.928577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.928577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.774741 (E_RNA) where: Base-Base interactions energy: -283.469 where: short stacking energy: -106.342 Base-Backbone interact. energy: -1.065 local terms energy: -138.240781 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -416.029348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.029348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.815917 (E_RNA) where: Base-Base interactions energy: -275.676 where: short stacking energy: -117.903 Base-Backbone interact. energy: -0.134 local terms energy: -142.005413 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -402.652814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.652814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.643663 (E_RNA) where: Base-Base interactions energy: -279.079 where: short stacking energy: -123.154 Base-Backbone interact. energy: -0.569 local terms energy: -126.995810 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 3.991 (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: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -400.004247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.004247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.037383 (E_RNA) where: Base-Base interactions energy: -285.565 where: short stacking energy: -111.864 Base-Backbone interact. energy: -0.817 local terms energy: -114.655132 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -5.587 tors. eta vs tors. theta energy: -28.993 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -401.033931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.033931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.995219 (E_RNA) where: Base-Base interactions energy: -269.925 where: short stacking energy: -109.422 Base-Backbone interact. energy: -0.324 local terms energy: -131.746324 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -31.557 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -334.067165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.067165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.604175 (E_RNA) where: Base-Base interactions energy: -215.395 where: short stacking energy: -103.122 Base-Backbone interact. energy: -0.973 local terms energy: -118.236763 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -24.442 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: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -338.406039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.406039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.668635 (E_RNA) where: Base-Base interactions energy: -222.575 where: short stacking energy: -106.229 Base-Backbone interact. energy: -0.874 local terms energy: -115.219814 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -27.570 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: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -303.749982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.749982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.194913 (E_RNA) where: Base-Base interactions energy: -199.694 where: short stacking energy: -88.605 Base-Backbone interact. energy: -0.548 local terms energy: -105.952697 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -27.999 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -293.904815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.904815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.268562 (E_RNA) where: Base-Base interactions energy: -201.907 where: short stacking energy: -76.800 Base-Backbone interact. energy: -2.044 local terms energy: -92.316773 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -17.781 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -435.010093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.010093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.006845 (E_RNA) where: Base-Base interactions energy: -300.213 where: short stacking energy: -131.613 Base-Backbone interact. energy: -0.566 local terms energy: -137.227822 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -32.809 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -424.204592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.204592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.661719 (E_RNA) where: Base-Base interactions energy: -291.755 where: short stacking energy: -112.346 Base-Backbone interact. energy: -0.834 local terms energy: -135.072568 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -418.236324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.236324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.080160 (E_RNA) where: Base-Base interactions energy: -286.454 where: short stacking energy: -124.117 Base-Backbone interact. energy: -2.021 local terms energy: -133.605684 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -31.246 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -408.596050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.596050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.628981 (E_RNA) where: Base-Base interactions energy: -278.137 where: short stacking energy: -122.497 Base-Backbone interact. energy: -0.654 local terms energy: -132.837782 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -391.107054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.107054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.513254 (E_RNA) where: Base-Base interactions energy: -260.938 where: short stacking energy: -110.815 Base-Backbone interact. energy: -1.406 local terms energy: -130.169977 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -33.835 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: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -389.375904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.375904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.936879 (E_RNA) where: Base-Base interactions energy: -277.219 where: short stacking energy: -116.153 Base-Backbone interact. energy: -0.215 local terms energy: -113.502592 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -30.611 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: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -335.069385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.069385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.254055 (E_RNA) where: Base-Base interactions energy: -216.860 where: short stacking energy: -96.609 Base-Backbone interact. energy: -0.045 local terms energy: -119.348389 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -20.972 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: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -293.867128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.867128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.714769 (E_RNA) where: Base-Base interactions energy: -195.662 where: short stacking energy: -81.319 Base-Backbone interact. energy: 1.554 local terms energy: -103.607264 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -17.224 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -314.540467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.540467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.394434 (E_RNA) where: Base-Base interactions energy: -208.010 where: short stacking energy: -107.035 Base-Backbone interact. energy: -0.261 local terms energy: -107.123046 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -28.374 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -316.753154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.753154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.202466 (E_RNA) where: Base-Base interactions energy: -217.906 where: short stacking energy: -92.640 Base-Backbone interact. energy: 0.190 local terms energy: -99.485899 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -19.701 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: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -437.765729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.765729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.790353 (E_RNA) where: Base-Base interactions energy: -293.164 where: short stacking energy: -120.529 Base-Backbone interact. energy: -0.956 local terms energy: -146.670424 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -431.337228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.337228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.288237 (E_RNA) where: Base-Base interactions energy: -295.654 where: short stacking energy: -118.107 Base-Backbone interact. energy: -0.585 local terms energy: -138.049072 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -407.092776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.092776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.999461 (E_RNA) where: Base-Base interactions energy: -281.136 where: short stacking energy: -117.083 Base-Backbone interact. energy: -0.657 local terms energy: -129.206050 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -32.529 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -414.289849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.289849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.091616 (E_RNA) where: Base-Base interactions energy: -275.549 where: short stacking energy: -117.921 Base-Backbone interact. energy: -0.135 local terms energy: -142.407667 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -410.653219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.653219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.864320 (E_RNA) where: Base-Base interactions energy: -291.746 where: short stacking energy: -115.451 Base-Backbone interact. energy: 0.537 local terms energy: -120.654603 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -31.106 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -387.815601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.815601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.113265 (E_RNA) where: Base-Base interactions energy: -278.421 where: short stacking energy: -97.517 Base-Backbone interact. energy: -1.046 local terms energy: -109.645605 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -26.431 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -355.008708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.008708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.301366 (E_RNA) where: Base-Base interactions energy: -239.585 where: short stacking energy: -111.816 Base-Backbone interact. energy: -0.457 local terms energy: -115.259468 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -33.584 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: 249 Temperature: 1.250000 Total energy: -349.168956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.168956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.793983 (E_RNA) where: Base-Base interactions energy: -229.224 where: short stacking energy: -108.246 Base-Backbone interact. energy: -0.280 local terms energy: -120.289589 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -27.575 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -317.452002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.452002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.707661 (E_RNA) where: Base-Base interactions energy: -213.963 where: short stacking energy: -104.043 Base-Backbone interact. energy: -0.259 local terms energy: -105.485057 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -323.504593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.504593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.625276 (E_RNA) where: Base-Base interactions energy: -221.447 where: short stacking energy: -96.606 Base-Backbone interact. energy: -0.201 local terms energy: -104.977010 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -32.155 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -456.945224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.945224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.799268 (E_RNA) where: Base-Base interactions energy: -311.911 where: short stacking energy: -127.814 Base-Backbone interact. energy: -0.237 local terms energy: -148.651186 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -429.160952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.160952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.354440 (E_RNA) where: Base-Base interactions energy: -290.736 where: short stacking energy: -125.433 Base-Backbone interact. energy: -1.684 local terms energy: -139.934880 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 3.193 (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: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -418.810050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.810050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.122880 (E_RNA) where: Base-Base interactions energy: -284.954 where: short stacking energy: -115.487 Base-Backbone interact. energy: -0.638 local terms energy: -136.530513 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -34.100 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -400.336967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.336967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.212917 (E_RNA) where: Base-Base interactions energy: -271.425 where: short stacking energy: -120.755 Base-Backbone interact. energy: -0.278 local terms energy: -132.509254 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -33.311 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -403.122817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.122817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.257605 (E_RNA) where: Base-Base interactions energy: -271.334 where: short stacking energy: -117.130 Base-Backbone interact. energy: -1.283 local terms energy: -131.641060 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -398.047506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.047506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.286079 (E_RNA) where: Base-Base interactions energy: -268.878 where: short stacking energy: -107.044 Base-Backbone interact. energy: -2.267 local terms energy: -130.141537 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -344.636090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.636090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.881863 (E_RNA) where: Base-Base interactions energy: -235.709 where: short stacking energy: -99.097 Base-Backbone interact. energy: -0.681 local terms energy: -108.491634 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -24.013 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: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -349.610474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.610474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.787649 (E_RNA) where: Base-Base interactions energy: -227.817 where: short stacking energy: -103.623 Base-Backbone interact. energy: -0.477 local terms energy: -122.493301 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -300.690097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.690097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.304179 (E_RNA) where: Base-Base interactions energy: -194.261 where: short stacking energy: -106.943 Base-Backbone interact. energy: -0.330 local terms energy: -112.712624 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -24.271 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -305.307080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.307080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.854218 (E_RNA) where: Base-Base interactions energy: -212.827 where: short stacking energy: -85.477 Base-Backbone interact. energy: -0.272 local terms energy: -92.755657 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -21.661 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: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -443.761949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.761949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.809315 (E_RNA) where: Base-Base interactions energy: -296.593 where: short stacking energy: -125.167 Base-Backbone interact. energy: -0.607 local terms energy: -150.608994 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -435.516466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.516466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.999687 (E_RNA) where: Base-Base interactions energy: -299.373 where: short stacking energy: -115.263 Base-Backbone interact. energy: -2.456 local terms energy: -136.170608 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -417.086052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.086052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.525494 (E_RNA) where: Base-Base interactions energy: -281.961 where: short stacking energy: -117.364 Base-Backbone interact. energy: -0.187 local terms energy: -138.377661 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -418.379496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.379496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.790082 (E_RNA) where: Base-Base interactions energy: -297.869 where: short stacking energy: -114.583 Base-Backbone interact. energy: -0.228 local terms energy: -121.692817 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 1.411 (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: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -386.148608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.148608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.312890 (E_RNA) where: Base-Base interactions energy: -264.178 where: short stacking energy: -111.396 Base-Backbone interact. energy: -1.436 local terms energy: -123.699275 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -30.926 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -362.014304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.014304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.080003 (E_RNA) where: Base-Base interactions energy: -237.267 where: short stacking energy: -116.383 Base-Backbone interact. energy: 1.795 local terms energy: -126.607791 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -34.468 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: 251 Temperature: 1.200000 Total energy: -374.026379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.026379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.790957 (E_RNA) where: Base-Base interactions energy: -256.090 where: short stacking energy: -103.824 Base-Backbone interact. energy: -0.383 local terms energy: -120.318206 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -318.124147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.124147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.994088 (E_RNA) where: Base-Base interactions energy: -216.567 where: short stacking energy: -94.647 Base-Backbone interact. energy: 0.305 local terms energy: -104.732410 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -27.173 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -325.569715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.569715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.135646 (E_RNA) where: Base-Base interactions energy: -215.738 where: short stacking energy: -92.177 Base-Backbone interact. energy: 0.114 local terms energy: -110.511521 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -23.150 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -298.660729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.660729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.786764 (E_RNA) where: Base-Base interactions energy: -196.138 where: short stacking energy: -89.167 Base-Backbone interact. energy: -1.989 local terms energy: -102.660289 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -25.724 Dist. restrs. and SS energy: 2.126 (S_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: 252 Temperature: 0.900000 Total energy: -448.131980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.131980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.927495 (E_RNA) where: Base-Base interactions energy: -302.176 where: short stacking energy: -132.983 Base-Backbone interact. energy: 0.068 local terms energy: -148.819629 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -438.755262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.755262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.432154 (E_RNA) where: Base-Base interactions energy: -305.733 where: short stacking energy: -128.147 Base-Backbone interact. energy: -0.441 local terms energy: -135.257815 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -419.918993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.918993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.838373 (E_RNA) where: Base-Base interactions energy: -289.979 where: short stacking energy: -110.123 Base-Backbone interact. energy: -1.189 local terms energy: -131.670036 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -415.324120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.324120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.187526 (E_RNA) where: Base-Base interactions energy: -283.188 where: short stacking energy: -111.618 Base-Backbone interact. energy: -0.785 local terms energy: -134.214132 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -403.288371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.288371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.481850 (E_RNA) where: Base-Base interactions energy: -284.566 where: short stacking energy: -114.569 Base-Backbone interact. energy: -0.528 local terms energy: -121.387678 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: 3.193 (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: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -354.796692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.796692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.229379 (E_RNA) where: Base-Base interactions energy: -232.239 where: short stacking energy: -112.093 Base-Backbone interact. energy: -0.742 local terms energy: -122.248224 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -350.387933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.387933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.847123 (E_RNA) where: Base-Base interactions energy: -235.246 where: short stacking energy: -110.556 Base-Backbone interact. energy: -1.413 local terms energy: -117.187695 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -334.209401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.209401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.686288 (E_RNA) where: Base-Base interactions energy: -231.352 where: short stacking energy: -103.905 Base-Backbone interact. energy: -0.689 local terms energy: -103.646139 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -13.900 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -293.687244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.687244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.295943 (E_RNA) where: Base-Base interactions energy: -189.949 where: short stacking energy: -83.554 Base-Backbone interact. energy: -0.308 local terms energy: -108.039383 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -20.246 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -288.606485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.606485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.884356 (E_RNA) where: Base-Base interactions energy: -193.081 where: short stacking energy: -82.081 Base-Backbone interact. energy: -0.336 local terms energy: -96.468161 where: bonds (distance) C4'-P energy: -9.069 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -20.876 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -445.789950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.789950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.928756 (E_RNA) where: Base-Base interactions energy: -297.797 where: short stacking energy: -129.688 Base-Backbone interact. energy: 0.878 local terms energy: -152.008864 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -425.816341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.816341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.522050 (E_RNA) where: Base-Base interactions energy: -297.634 where: short stacking energy: -123.869 Base-Backbone interact. energy: -1.292 local terms energy: -129.595868 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -31.230 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -434.614761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.614761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.985300 (E_RNA) where: Base-Base interactions energy: -298.320 where: short stacking energy: -113.008 Base-Backbone interact. energy: -0.295 local terms energy: -136.370293 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -393.071857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.071857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.546767 (E_RNA) where: Base-Base interactions energy: -261.284 where: short stacking energy: -99.364 Base-Backbone interact. energy: -0.247 local terms energy: -135.015904 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -33.915 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -417.869189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.869189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.991772 (E_RNA) where: Base-Base interactions energy: -292.014 where: short stacking energy: -117.393 Base-Backbone interact. energy: -0.999 local terms energy: -125.978701 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -365.216688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.216688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.379217 (E_RNA) where: Base-Base interactions energy: -244.842 where: short stacking energy: -115.511 Base-Backbone interact. energy: -0.147 local terms energy: -120.390168 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -33.059 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: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -356.361018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.361018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.475540 (E_RNA) where: Base-Base interactions energy: -239.426 where: short stacking energy: -111.207 Base-Backbone interact. energy: -1.065 local terms energy: -115.983959 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -26.062 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: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -316.584095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.584095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.172530 (E_RNA) where: Base-Base interactions energy: -206.431 where: short stacking energy: -99.034 Base-Backbone interact. energy: -0.223 local terms energy: -112.519308 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -27.328 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: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -321.340092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.340092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.833646 (E_RNA) where: Base-Base interactions energy: -220.008 where: short stacking energy: -101.258 Base-Backbone interact. energy: -0.766 local terms energy: -101.060007 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -21.955 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: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -306.888000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.888000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.641761 (E_RNA) where: Base-Base interactions energy: -200.327 where: short stacking energy: -91.897 Base-Backbone interact. energy: -0.792 local terms energy: -106.522532 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -29.037 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -447.812564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.812564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.662753 (E_RNA) where: Base-Base interactions energy: -307.395 where: short stacking energy: -141.677 Base-Backbone interact. energy: -0.482 local terms energy: -143.785798 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -418.689611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.689611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.099419 (E_RNA) where: Base-Base interactions energy: -285.489 where: short stacking energy: -126.986 Base-Backbone interact. energy: -0.644 local terms energy: -135.967325 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -414.259046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.259046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.781861 (E_RNA) where: Base-Base interactions energy: -290.113 where: short stacking energy: -104.283 Base-Backbone interact. energy: -1.771 local terms energy: -123.898487 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -29.315 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -406.910759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.910759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.444995 (E_RNA) where: Base-Base interactions energy: -274.935 where: short stacking energy: -119.539 Base-Backbone interact. energy: 0.266 local terms energy: -135.776129 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -394.956975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.956975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.569958 (E_RNA) where: Base-Base interactions energy: -275.205 where: short stacking energy: -114.275 Base-Backbone interact. energy: -0.463 local terms energy: -120.902283 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -31.797 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -347.408329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.408329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.075132 (E_RNA) where: Base-Base interactions energy: -230.728 where: short stacking energy: -94.214 Base-Backbone interact. energy: 0.614 local terms energy: -117.961583 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -383.151261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.151261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.623068 (E_RNA) where: Base-Base interactions energy: -257.687 where: short stacking energy: -102.473 Base-Backbone interact. energy: 0.280 local terms energy: -130.216448 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 4.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -316.935258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.935258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.176521 (E_RNA) where: Base-Base interactions energy: -213.700 where: short stacking energy: -96.785 Base-Backbone interact. energy: -0.504 local terms energy: -104.972527 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -26.479 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -309.625819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.625819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.268018 (E_RNA) where: Base-Base interactions energy: -204.348 where: short stacking energy: -93.126 Base-Backbone interact. energy: 2.724 local terms energy: -108.644122 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -22.350 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: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -287.058591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.058591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.484017 (E_RNA) where: Base-Base interactions energy: -194.956 where: short stacking energy: -82.999 Base-Backbone interact. energy: 1.905 local terms energy: -97.433005 where: bonds (distance) C4'-P energy: -9.946 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -19.559 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -445.559557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.559557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.709275 (E_RNA) where: Base-Base interactions energy: -305.802 where: short stacking energy: -129.153 Base-Backbone interact. energy: -2.194 local terms energy: -139.713765 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -428.117560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.117560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.301444 (E_RNA) where: Base-Base interactions energy: -288.299 where: short stacking energy: -118.757 Base-Backbone interact. energy: -0.346 local terms energy: -139.656363 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -419.214653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.214653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.350908 (E_RNA) where: Base-Base interactions energy: -295.610 where: short stacking energy: -121.258 Base-Backbone interact. energy: -0.810 local terms energy: -125.931017 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -30.726 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -411.725103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.725103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.623144 (E_RNA) where: Base-Base interactions energy: -284.682 where: short stacking energy: -123.998 Base-Backbone interact. energy: -2.162 local terms energy: -128.779008 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -401.540641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.540641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.165248 (E_RNA) where: Base-Base interactions energy: -276.068 where: short stacking energy: -111.735 Base-Backbone interact. energy: -0.333 local terms energy: -125.764410 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -28.380 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -388.189734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.189734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.001901 (E_RNA) where: Base-Base interactions energy: -256.617 where: short stacking energy: -101.271 Base-Backbone interact. energy: -1.379 local terms energy: -133.005564 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -28.871 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -356.857278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.857278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.955869 (E_RNA) where: Base-Base interactions energy: -225.494 where: short stacking energy: -99.456 Base-Backbone interact. energy: -0.178 local terms energy: -131.284255 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -29.936 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: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -320.856543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.856543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.560904 (E_RNA) where: Base-Base interactions energy: -209.356 where: short stacking energy: -86.999 Base-Backbone interact. energy: -0.161 local terms energy: -114.044142 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -27.437 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: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -294.715770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.715770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.742509 (E_RNA) where: Base-Base interactions energy: -188.152 where: short stacking energy: -84.617 Base-Backbone interact. energy: 0.398 local terms energy: -109.987985 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -20.153 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -304.495611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.495611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.954732 (E_RNA) where: Base-Base interactions energy: -199.227 where: short stacking energy: -96.486 Base-Backbone interact. energy: -0.163 local terms energy: -108.565173 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -21.407 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -430.102860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.102860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.916213 (E_RNA) where: Base-Base interactions energy: -304.084 where: short stacking energy: -117.508 Base-Backbone interact. energy: -0.275 local terms energy: -126.557244 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -31.440 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: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -428.665237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.665237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.103149 (E_RNA) where: Base-Base interactions energy: -296.106 where: short stacking energy: -124.444 Base-Backbone interact. energy: -0.264 local terms energy: -135.733103 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -409.626672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.626672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.836198 (E_RNA) where: Base-Base interactions energy: -275.605 where: short stacking energy: -127.230 Base-Backbone interact. energy: -0.034 local terms energy: -137.196960 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -398.907330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.907330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.195278 (E_RNA) where: Base-Base interactions energy: -275.593 where: short stacking energy: -122.230 Base-Backbone interact. energy: -0.378 local terms energy: -126.224145 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -405.956958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.956958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.072554 (E_RNA) where: Base-Base interactions energy: -274.814 where: short stacking energy: -114.438 Base-Backbone interact. energy: 2.270 local terms energy: -136.528665 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -33.782 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: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -394.478425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.478425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.749409 (E_RNA) where: Base-Base interactions energy: -263.251 where: short stacking energy: -121.505 Base-Backbone interact. energy: -0.531 local terms energy: -131.967203 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -327.521343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.521343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.783550 (E_RNA) where: Base-Base interactions energy: -221.285 where: short stacking energy: -102.167 Base-Backbone interact. energy: -0.581 local terms energy: -108.917614 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -334.830078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.830078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.304110 (E_RNA) where: Base-Base interactions energy: -224.252 where: short stacking energy: -102.421 Base-Backbone interact. energy: -0.026 local terms energy: -111.026000 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -25.891 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: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -310.313686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.313686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.635901 (E_RNA) where: Base-Base interactions energy: -201.308 where: short stacking energy: -91.507 Base-Backbone interact. energy: -0.503 local terms energy: -112.824461 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -29.949 Dist. restrs. and SS energy: 4.322 (S_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: 256 Temperature: 1.350000 Total energy: -285.422794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.422794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.308491 (E_RNA) where: Base-Base interactions energy: -191.393 where: short stacking energy: -76.840 Base-Backbone interact. energy: -1.029 local terms energy: -93.887163 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -11.730 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -17.923 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -430.517394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.517394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.748429 (E_RNA) where: Base-Base interactions energy: -300.303 where: short stacking energy: -114.690 Base-Backbone interact. energy: -1.305 local terms energy: -130.140068 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -31.901 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -435.061771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.061771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.865273 (E_RNA) where: Base-Base interactions energy: -303.441 where: short stacking energy: -135.594 Base-Backbone interact. energy: -0.193 local terms energy: -135.230902 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -417.012296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.012296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.749873 (E_RNA) where: Base-Base interactions energy: -273.832 where: short stacking energy: -113.771 Base-Backbone interact. energy: -1.116 local terms energy: -144.802519 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -402.519895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.519895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.622952 (E_RNA) where: Base-Base interactions energy: -270.021 where: short stacking energy: -113.962 Base-Backbone interact. energy: -0.254 local terms energy: -135.347575 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -398.279202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.279202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.561137 (E_RNA) where: Base-Base interactions energy: -279.241 where: short stacking energy: -118.017 Base-Backbone interact. energy: -0.297 local terms energy: -122.023848 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -379.786450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.786450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.582364 (E_RNA) where: Base-Base interactions energy: -268.103 where: short stacking energy: -99.315 Base-Backbone interact. energy: -1.440 local terms energy: -111.038564 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -354.557967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.557967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.404053 (E_RNA) where: Base-Base interactions energy: -221.998 where: short stacking energy: -96.021 Base-Backbone interact. energy: -0.740 local terms energy: -132.665362 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -30.149 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -333.944981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.944981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.140684 (E_RNA) where: Base-Base interactions energy: -215.376 where: short stacking energy: -97.948 Base-Backbone interact. energy: -0.674 local terms energy: -119.090259 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -30.624 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -306.292749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.292749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.855919 (E_RNA) where: Base-Base interactions energy: -199.888 where: short stacking energy: -83.088 Base-Backbone interact. energy: -1.246 local terms energy: -105.722299 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -17.094 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -302.740329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.740329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.842245 (E_RNA) where: Base-Base interactions energy: -197.927 where: short stacking energy: -86.186 Base-Backbone interact. energy: 0.369 local terms energy: -107.285122 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -19.877 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: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -438.855238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.855238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.016970 (E_RNA) where: Base-Base interactions energy: -308.049 where: short stacking energy: -117.210 Base-Backbone interact. energy: -0.664 local terms energy: -131.304216 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -420.001883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.001883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.611586 (E_RNA) where: Base-Base interactions energy: -289.282 where: short stacking energy: -113.680 Base-Backbone interact. energy: 0.766 local terms energy: -135.095278 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -32.457 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: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -412.731335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.731335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.776418 (E_RNA) where: Base-Base interactions energy: -288.882 where: short stacking energy: -125.535 Base-Backbone interact. energy: -0.951 local terms energy: -123.942701 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -35.883 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: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -407.775187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.775187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.318551 (E_RNA) where: Base-Base interactions energy: -278.493 where: short stacking energy: -100.024 Base-Backbone interact. energy: -2.697 local terms energy: -130.129167 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -35.446 Dist. restrs. and SS energy: 3.543 (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: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -408.507919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.507919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.445144 (E_RNA) where: Base-Base interactions energy: -279.304 where: short stacking energy: -117.806 Base-Backbone interact. energy: -0.959 local terms energy: -129.181535 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -381.744634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.744634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.263082 (E_RNA) where: Base-Base interactions energy: -272.160 where: short stacking energy: -113.907 Base-Backbone interact. energy: -0.154 local terms energy: -113.949298 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -347.706074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.706074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.064025 (E_RNA) where: Base-Base interactions energy: -220.773 where: short stacking energy: -99.468 Base-Backbone interact. energy: -0.254 local terms energy: -127.036999 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -26.869 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: 258 Temperature: 1.250000 Total energy: -333.242736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.242736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.879844 (E_RNA) where: Base-Base interactions energy: -223.232 where: short stacking energy: -109.241 Base-Backbone interact. energy: -0.302 local terms energy: -113.346402 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -309.085420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.085420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.697575 (E_RNA) where: Base-Base interactions energy: -205.695 where: short stacking energy: -91.879 Base-Backbone interact. energy: -0.052 local terms energy: -106.950024 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -23.124 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -318.097470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.097470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.828738 (E_RNA) where: Base-Base interactions energy: -229.810 where: short stacking energy: -97.953 Base-Backbone interact. energy: -0.265 local terms energy: -91.753600 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -24.258 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -433.347952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.347952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.153024 (E_RNA) where: Base-Base interactions energy: -299.132 where: short stacking energy: -125.971 Base-Backbone interact. energy: -1.515 local terms energy: -134.506486 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -32.886 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -428.229384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.229384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.372565 (E_RNA) where: Base-Base interactions energy: -297.328 where: short stacking energy: -125.664 Base-Backbone interact. energy: -0.519 local terms energy: -131.526348 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -417.983965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.983965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.211333 (E_RNA) where: Base-Base interactions energy: -287.189 where: short stacking energy: -124.995 Base-Backbone interact. energy: 2.392 local terms energy: -137.414145 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -32.969 Dist. restrs. and SS energy: 4.227 (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: 259 Temperature: 1.050000 Total energy: -422.123038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.123038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.976789 (E_RNA) where: Base-Base interactions energy: -289.424 where: short stacking energy: -118.769 Base-Backbone interact. energy: -1.209 local terms energy: -132.343573 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -396.229236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.229236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.958197 (E_RNA) where: Base-Base interactions energy: -269.046 where: short stacking energy: -118.443 Base-Backbone interact. energy: -0.197 local terms energy: -130.715263 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -31.830 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -379.921416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.921416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.626366 (E_RNA) where: Base-Base interactions energy: -264.621 where: short stacking energy: -112.030 Base-Backbone interact. energy: -1.150 local terms energy: -117.855375 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -322.421306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.421306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.635827 (E_RNA) where: Base-Base interactions energy: -216.378 where: short stacking energy: -92.071 Base-Backbone interact. energy: -0.457 local terms energy: -110.801314 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -23.901 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -317.713732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.713732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.975187 (E_RNA) where: Base-Base interactions energy: -213.850 where: short stacking energy: -86.929 Base-Backbone interact. energy: -0.402 local terms energy: -105.723225 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -24.902 Dist. restrs. and SS energy: 2.261 (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: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -302.493690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.493690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.614912 (E_RNA) where: Base-Base interactions energy: -193.966 where: short stacking energy: -88.603 Base-Backbone interact. energy: 0.629 local terms energy: -110.277945 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -24.632 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -306.659441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.659441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.108842 (E_RNA) where: Base-Base interactions energy: -202.294 where: short stacking energy: -87.086 Base-Backbone interact. energy: 0.305 local terms energy: -105.119388 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -25.825 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: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -427.939457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.939457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.317966 (E_RNA) where: Base-Base interactions energy: -290.544 where: short stacking energy: -120.602 Base-Backbone interact. energy: -0.035 local terms energy: -138.739287 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -30.545 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -435.587464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.587464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.437429 (E_RNA) where: Base-Base interactions energy: -297.592 where: short stacking energy: -128.777 Base-Backbone interact. energy: -0.847 local terms energy: -139.998491 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -426.018822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.018822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.780111 (E_RNA) where: Base-Base interactions energy: -289.993 where: short stacking energy: -114.492 Base-Backbone interact. energy: -0.240 local terms energy: -139.547392 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -414.396505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.396505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.512650 (E_RNA) where: Base-Base interactions energy: -288.656 where: short stacking energy: -126.405 Base-Backbone interact. energy: -0.438 local terms energy: -126.418756 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -395.903326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.903326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.190241 (E_RNA) where: Base-Base interactions energy: -275.279 where: short stacking energy: -105.086 Base-Backbone interact. energy: -2.102 local terms energy: -125.809539 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -32.945 Dist. restrs. and SS energy: 7.287 (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: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -393.393514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.393514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.167158 (E_RNA) where: Base-Base interactions energy: -267.512 where: short stacking energy: -108.084 Base-Backbone interact. energy: 0.117 local terms energy: -128.771601 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -318.693203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.693203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.221908 (E_RNA) where: Base-Base interactions energy: -213.645 where: short stacking energy: -98.249 Base-Backbone interact. energy: -0.134 local terms energy: -109.442602 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -22.624 Dist. restrs. and SS energy: 4.529 (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: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -306.395227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.395227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.820075 (E_RNA) where: Base-Base interactions energy: -212.851 where: short stacking energy: -97.871 Base-Backbone interact. energy: -0.753 local terms energy: -98.216198 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -23.844 Dist. restrs. and SS energy: 5.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -323.541965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.541965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.447711 (E_RNA) where: Base-Base interactions energy: -210.457 where: short stacking energy: -97.741 Base-Backbone interact. energy: -0.134 local terms energy: -118.856179 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -25.795 Dist. restrs. and SS energy: 5.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -323.173080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.173080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.740647 (E_RNA) where: Base-Base interactions energy: -206.387 where: short stacking energy: -85.278 Base-Backbone interact. energy: -2.851 local terms energy: -114.501943 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -440.448077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.448077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.600462 (E_RNA) where: Base-Base interactions energy: -300.043 where: short stacking energy: -122.423 Base-Backbone interact. energy: -0.516 local terms energy: -142.042315 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -36.084 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: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -445.073294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.073294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.619288 (E_RNA) where: Base-Base interactions energy: -300.793 where: short stacking energy: -121.195 Base-Backbone interact. energy: 0.095 local terms energy: -147.921261 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -415.791260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.791260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.818483 (E_RNA) where: Base-Base interactions energy: -284.158 where: short stacking energy: -120.444 Base-Backbone interact. energy: 0.317 local terms energy: -134.978382 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -414.619837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.619837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.828420 (E_RNA) where: Base-Base interactions energy: -277.657 where: short stacking energy: -119.824 Base-Backbone interact. energy: -1.721 local terms energy: -136.450573 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -386.178065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.178065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.099778 (E_RNA) where: Base-Base interactions energy: -266.291 where: short stacking energy: -112.170 Base-Backbone interact. energy: -0.109 local terms energy: -125.699887 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -28.207 Dist. restrs. and SS energy: 5.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -389.602810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.602810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.656078 (E_RNA) where: Base-Base interactions energy: -272.210 where: short stacking energy: -111.001 Base-Backbone interact. energy: -1.174 local terms energy: -120.271732 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -360.661582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.661582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.477854 (E_RNA) where: Base-Base interactions energy: -250.050 where: short stacking energy: -115.413 Base-Backbone interact. energy: 0.076 local terms energy: -111.504222 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -320.592136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.592136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.082447 (E_RNA) where: Base-Base interactions energy: -214.492 where: short stacking energy: -94.294 Base-Backbone interact. energy: -0.083 local terms energy: -109.507591 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -29.081 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -318.120866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.120866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.716900 (E_RNA) where: Base-Base interactions energy: -206.228 where: short stacking energy: -94.026 Base-Backbone interact. energy: -0.562 local terms energy: -112.926194 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -25.581 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -299.615275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.615275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.935982 (E_RNA) where: Base-Base interactions energy: -191.332 where: short stacking energy: -82.157 Base-Backbone interact. energy: -0.698 local terms energy: -108.905769 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -436.166494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.166494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.642489 (E_RNA) where: Base-Base interactions energy: -294.989 where: short stacking energy: -122.334 Base-Backbone interact. energy: -0.314 local terms energy: -144.340232 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -430.350445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.350445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.834834 (E_RNA) where: Base-Base interactions energy: -294.615 where: short stacking energy: -119.254 Base-Backbone interact. energy: -2.752 local terms energy: -135.467838 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 2.484 (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: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -428.444637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.444637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.695408 (E_RNA) where: Base-Base interactions energy: -295.391 where: short stacking energy: -129.872 Base-Backbone interact. energy: -0.900 local terms energy: -135.403817 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -406.877609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.877609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.402412 (E_RNA) where: Base-Base interactions energy: -275.045 where: short stacking energy: -115.675 Base-Backbone interact. energy: -0.444 local terms energy: -134.913583 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -395.687119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.687119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.569284 (E_RNA) where: Base-Base interactions energy: -271.606 where: short stacking energy: -114.033 Base-Backbone interact. energy: -0.723 local terms energy: -127.240501 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -30.469 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -402.949615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.949615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.994673 (E_RNA) where: Base-Base interactions energy: -268.179 where: short stacking energy: -116.817 Base-Backbone interact. energy: -0.112 local terms energy: -138.703893 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -355.829069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.829069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.439403 (E_RNA) where: Base-Base interactions energy: -245.642 where: short stacking energy: -109.949 Base-Backbone interact. energy: 0.353 local terms energy: -111.151000 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -30.432 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -313.760349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.760349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.275458 (E_RNA) where: Base-Base interactions energy: -211.652 where: short stacking energy: -102.764 Base-Backbone interact. energy: 0.171 local terms energy: -105.795140 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -305.961748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.961748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.201275 (E_RNA) where: Base-Base interactions energy: -198.133 where: short stacking energy: -90.237 Base-Backbone interact. energy: -1.387 local terms energy: -107.681286 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -22.474 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -292.426657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.426657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.519811 (E_RNA) where: Base-Base interactions energy: -194.285 where: short stacking energy: -84.736 Base-Backbone interact. energy: -0.700 local terms energy: -98.534231 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -13.873 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -435.919220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.919220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.056089 (E_RNA) where: Base-Base interactions energy: -302.621 where: short stacking energy: -137.155 Base-Backbone interact. energy: -0.235 local terms energy: -136.200132 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -412.793924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.793924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.668091 (E_RNA) where: Base-Base interactions energy: -282.528 where: short stacking energy: -114.654 Base-Backbone interact. energy: -1.532 local terms energy: -132.608116 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -416.034403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.034403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.533247 (E_RNA) where: Base-Base interactions energy: -296.356 where: short stacking energy: -131.038 Base-Backbone interact. energy: -0.799 local terms energy: -122.378701 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -32.429 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -399.190027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.190027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.003962 (E_RNA) where: Base-Base interactions energy: -278.196 where: short stacking energy: -120.096 Base-Backbone interact. energy: -0.051 local terms energy: -123.756640 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -401.143903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.143903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.736047 (E_RNA) where: Base-Base interactions energy: -278.644 where: short stacking energy: -111.587 Base-Backbone interact. energy: -1.173 local terms energy: -124.918400 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -363.382258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.382258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.936403 (E_RNA) where: Base-Base interactions energy: -239.726 where: short stacking energy: -103.807 Base-Backbone interact. energy: -0.557 local terms energy: -123.652852 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -30.898 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: 263 Temperature: 1.200000 Total energy: -381.964540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.964540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.464205 (E_RNA) where: Base-Base interactions energy: -271.977 where: short stacking energy: -112.654 Base-Backbone interact. energy: -0.235 local terms energy: -111.251837 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -321.529917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.529917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.633593 (E_RNA) where: Base-Base interactions energy: -205.244 where: short stacking energy: -111.458 Base-Backbone interact. energy: -0.418 local terms energy: -123.971288 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 8.104 (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: 263 Temperature: 1.300000 Total energy: -333.862783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.862783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.173324 (E_RNA) where: Base-Base interactions energy: -229.488 where: short stacking energy: -106.279 Base-Backbone interact. energy: -0.795 local terms energy: -106.890026 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -282.637245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.637245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.854596 (E_RNA) where: Base-Base interactions energy: -189.549 where: short stacking energy: -80.324 Base-Backbone interact. energy: -3.196 local terms energy: -93.109524 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -435.030364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.030364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.503227 (E_RNA) where: Base-Base interactions energy: -295.839 where: short stacking energy: -124.655 Base-Backbone interact. energy: -1.235 local terms energy: -140.430179 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -37.702 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: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -445.927426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.927426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.236894 (E_RNA) where: Base-Base interactions energy: -304.034 where: short stacking energy: -133.489 Base-Backbone interact. energy: -0.297 local terms energy: -144.906227 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -406.732024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.732024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.086488 (E_RNA) where: Base-Base interactions energy: -277.420 where: short stacking energy: -120.742 Base-Backbone interact. energy: -1.114 local terms energy: -130.551884 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -407.512612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.512612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.397468 (E_RNA) where: Base-Base interactions energy: -286.021 where: short stacking energy: -119.203 Base-Backbone interact. energy: -0.187 local terms energy: -124.189659 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -388.491386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.491386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.748552 (E_RNA) where: Base-Base interactions energy: -264.181 where: short stacking energy: -105.592 Base-Backbone interact. energy: -0.837 local terms energy: -126.730164 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -357.623057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.623057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.751697 (E_RNA) where: Base-Base interactions energy: -232.820 where: short stacking energy: -113.579 Base-Backbone interact. energy: -0.007 local terms energy: -125.924901 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -371.203056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.203056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.349017 (E_RNA) where: Base-Base interactions energy: -248.959 where: short stacking energy: -102.836 Base-Backbone interact. energy: -0.348 local terms energy: -125.042693 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -335.625603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.625603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.916601 (E_RNA) where: Base-Base interactions energy: -220.663 where: short stacking energy: -99.859 Base-Backbone interact. energy: -0.648 local terms energy: -114.605711 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -24.112 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: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -310.964020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.964020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.992920 (E_RNA) where: Base-Base interactions energy: -208.277 where: short stacking energy: -85.778 Base-Backbone interact. energy: -1.090 local terms energy: -102.626548 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -21.084 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -303.906274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.906274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.725327 (E_RNA) where: Base-Base interactions energy: -209.565 where: short stacking energy: -85.580 Base-Backbone interact. energy: -0.874 local terms energy: -94.286291 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -18.507 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -428.617827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.617827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.693826 (E_RNA) where: Base-Base interactions energy: -282.186 where: short stacking energy: -127.075 Base-Backbone interact. energy: -0.959 local terms energy: -148.548774 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 3.076 (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: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -430.539081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.539081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.256546 (E_RNA) where: Base-Base interactions energy: -287.760 where: short stacking energy: -121.884 Base-Backbone interact. energy: 0.065 local terms energy: -145.562022 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -417.480188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.480188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.750952 (E_RNA) where: Base-Base interactions energy: -286.167 where: short stacking energy: -126.125 Base-Backbone interact. energy: -0.595 local terms energy: -133.988783 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -34.266 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -401.062193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.062193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.453860 (E_RNA) where: Base-Base interactions energy: -273.003 where: short stacking energy: -110.278 Base-Backbone interact. energy: -0.359 local terms energy: -131.092523 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -32.394 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -392.523331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.523331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.966996 (E_RNA) where: Base-Base interactions energy: -275.511 where: short stacking energy: -111.019 Base-Backbone interact. energy: 1.249 local terms energy: -121.705952 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -378.793038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.793038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.831215 (E_RNA) where: Base-Base interactions energy: -270.905 where: short stacking energy: -104.439 Base-Backbone interact. energy: -0.603 local terms energy: -108.323351 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -25.716 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -347.652994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.652994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.873587 (E_RNA) where: Base-Base interactions energy: -228.357 where: short stacking energy: -101.855 Base-Backbone interact. energy: 0.421 local terms energy: -119.937888 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -27.076 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: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -341.307551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.307551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.293926 (E_RNA) where: Base-Base interactions energy: -232.344 where: short stacking energy: -85.356 Base-Backbone interact. energy: -1.026 local terms energy: -111.924478 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -21.936 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -308.271018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.271018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.312790 (E_RNA) where: Base-Base interactions energy: -203.867 where: short stacking energy: -88.685 Base-Backbone interact. energy: 1.944 local terms energy: -107.389398 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -16.903 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -282.438403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.438403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.133436 (E_RNA) where: Base-Base interactions energy: -193.864 where: short stacking energy: -85.606 Base-Backbone interact. energy: -0.433 local terms energy: -88.835618 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -21.463 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: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -427.093473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.093473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.670584 (E_RNA) where: Base-Base interactions energy: -285.108 where: short stacking energy: -125.533 Base-Backbone interact. energy: -2.349 local terms energy: -143.213625 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -437.819708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.819708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.997154 (E_RNA) where: Base-Base interactions energy: -305.610 where: short stacking energy: -129.296 Base-Backbone interact. energy: 0.770 local terms energy: -137.157165 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -407.630698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.630698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.473025 (E_RNA) where: Base-Base interactions energy: -289.805 where: short stacking energy: -136.745 Base-Backbone interact. energy: -0.034 local terms energy: -121.634756 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -31.461 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -402.433715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.433715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.427184 (E_RNA) where: Base-Base interactions energy: -274.088 where: short stacking energy: -128.141 Base-Backbone interact. energy: -0.985 local terms energy: -130.353629 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -398.435244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.435244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.637881 (E_RNA) where: Base-Base interactions energy: -258.183 where: short stacking energy: -115.919 Base-Backbone interact. energy: -1.060 local terms energy: -142.394624 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -378.431243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.431243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.963747 (E_RNA) where: Base-Base interactions energy: -254.353 where: short stacking energy: -117.567 Base-Backbone interact. energy: -0.344 local terms energy: -126.267440 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -29.644 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -348.449451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.449451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.625949 (E_RNA) where: Base-Base interactions energy: -232.851 where: short stacking energy: -98.863 Base-Backbone interact. energy: -0.400 local terms energy: -118.374968 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: 3.176 (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: 266 Temperature: 1.250000 Total energy: -380.102344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.102344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.353415 (E_RNA) where: Base-Base interactions energy: -260.814 where: short stacking energy: -105.430 Base-Backbone interact. energy: -0.533 local terms energy: -122.006118 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -304.246019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.246019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.295987 (E_RNA) where: Base-Base interactions energy: -193.029 where: short stacking energy: -79.395 Base-Backbone interact. energy: -1.029 local terms energy: -111.237745 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -318.163422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.163422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.535962 (E_RNA) where: Base-Base interactions energy: -200.937 where: short stacking energy: -98.920 Base-Backbone interact. energy: -0.073 local terms energy: -120.525814 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -425.652100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.652100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.139188 (E_RNA) where: Base-Base interactions energy: -287.346 where: short stacking energy: -127.987 Base-Backbone interact. energy: -1.026 local terms energy: -139.768072 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -427.343547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.343547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.289396 (E_RNA) where: Base-Base interactions energy: -286.011 where: short stacking energy: -128.128 Base-Backbone interact. energy: -0.497 local terms energy: -144.780990 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -415.599938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.599938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.200302 (E_RNA) where: Base-Base interactions energy: -278.039 where: short stacking energy: -124.229 Base-Backbone interact. energy: -0.287 local terms energy: -141.874955 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -413.394488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.394488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.085166 (E_RNA) where: Base-Base interactions energy: -283.960 where: short stacking energy: -120.867 Base-Backbone interact. energy: 3.276 local terms energy: -136.401739 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -31.073 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -383.254393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.254393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.676430 (E_RNA) where: Base-Base interactions energy: -256.490 where: short stacking energy: -108.484 Base-Backbone interact. energy: -0.280 local terms energy: -129.905756 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -339.339200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.339200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.286820 (E_RNA) where: Base-Base interactions energy: -220.126 where: short stacking energy: -111.450 Base-Backbone interact. energy: -1.066 local terms energy: -119.094355 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -375.830653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.830653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.145476 (E_RNA) where: Base-Base interactions energy: -256.630 where: short stacking energy: -116.705 Base-Backbone interact. energy: -0.610 local terms energy: -120.905471 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -31.691 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -311.595281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.595281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.083382 (E_RNA) where: Base-Base interactions energy: -211.083 where: short stacking energy: -93.550 Base-Backbone interact. energy: -0.003 local terms energy: -100.996483 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -21.737 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: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -366.407194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.407194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.273449 (E_RNA) where: Base-Base interactions energy: -256.572 where: short stacking energy: -98.072 Base-Backbone interact. energy: -0.472 local terms energy: -111.229197 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -295.527939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.527939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.430829 (E_RNA) where: Base-Base interactions energy: -189.164 where: short stacking energy: -83.313 Base-Backbone interact. energy: -0.922 local terms energy: -107.345137 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -18.599 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: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -430.819945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.819945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.736953 (E_RNA) where: Base-Base interactions energy: -298.162 where: short stacking energy: -130.433 Base-Backbone interact. energy: -0.028 local terms energy: -135.547103 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -438.586630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.586630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.596987 (E_RNA) where: Base-Base interactions energy: -304.663 where: short stacking energy: -117.028 Base-Backbone interact. energy: -0.756 local terms energy: -136.178258 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -34.730 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -409.022662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.022662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.668491 (E_RNA) where: Base-Base interactions energy: -276.605 where: short stacking energy: -110.094 Base-Backbone interact. energy: -2.609 local terms energy: -131.454291 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -32.779 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -402.146924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.146924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.210291 (E_RNA) where: Base-Base interactions energy: -271.620 where: short stacking energy: -117.757 Base-Backbone interact. energy: -3.835 local terms energy: -129.755136 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -400.603183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.603183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.594309 (E_RNA) where: Base-Base interactions energy: -274.761 where: short stacking energy: -109.635 Base-Backbone interact. energy: 0.545 local terms energy: -129.378846 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -343.419501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.419501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.273465 (E_RNA) where: Base-Base interactions energy: -231.511 where: short stacking energy: -103.703 Base-Backbone interact. energy: -0.910 local terms energy: -111.853019 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -28.191 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -341.455844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.455844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.917238 (E_RNA) where: Base-Base interactions energy: -222.902 where: short stacking energy: -92.577 Base-Backbone interact. energy: -0.119 local terms energy: -121.896571 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -22.893 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -326.190594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.190594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.873366 (E_RNA) where: Base-Base interactions energy: -212.046 where: short stacking energy: -103.472 Base-Backbone interact. energy: 0.971 local terms energy: -121.798619 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -27.106 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -305.304831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.304831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.242764 (E_RNA) where: Base-Base interactions energy: -195.571 where: short stacking energy: -85.802 Base-Backbone interact. energy: -0.095 local terms energy: -111.576325 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -23.071 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -373.066210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.066210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.921231 (E_RNA) where: Base-Base interactions energy: -266.418 where: short stacking energy: -112.528 Base-Backbone interact. energy: -0.737 local terms energy: -109.766286 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -30.866 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -434.956503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.956503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.710001 (E_RNA) where: Base-Base interactions energy: -299.047 where: short stacking energy: -122.522 Base-Backbone interact. energy: -0.009 local terms energy: -139.654078 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -423.082368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.082368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.499619 (E_RNA) where: Base-Base interactions energy: -286.415 where: short stacking energy: -113.297 Base-Backbone interact. energy: -0.782 local terms energy: -138.302776 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -421.076665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.076665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.929211 (E_RNA) where: Base-Base interactions energy: -301.217 where: short stacking energy: -117.223 Base-Backbone interact. energy: 0.546 local terms energy: -124.258022 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -28.588 Dist. restrs. and SS energy: 3.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -411.217067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.217067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.906345 (E_RNA) where: Base-Base interactions energy: -291.203 where: short stacking energy: -119.953 Base-Backbone interact. energy: -1.808 local terms energy: -121.894946 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -401.548127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.548127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.907579 (E_RNA) where: Base-Base interactions energy: -282.656 where: short stacking energy: -105.416 Base-Backbone interact. energy: -0.906 local terms energy: -119.345783 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -30.482 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -354.821594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.821594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.847935 (E_RNA) where: Base-Base interactions energy: -241.198 where: short stacking energy: -118.827 Base-Backbone interact. energy: 0.013 local terms energy: -113.662824 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -30.971 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: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -347.394662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.394662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.332593 (E_RNA) where: Base-Base interactions energy: -239.219 where: short stacking energy: -99.609 Base-Backbone interact. energy: -0.091 local terms energy: -111.023374 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -30.640 Dist. restrs. and SS energy: 2.938 (S_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: 269 Temperature: 1.250000 Total energy: -314.030383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.030383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.564003 (E_RNA) where: Base-Base interactions energy: -204.519 where: short stacking energy: -87.997 Base-Backbone interact. energy: 1.609 local terms energy: -113.653923 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -30.200 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -323.445260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.445260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.135269 (E_RNA) where: Base-Base interactions energy: -215.842 where: short stacking energy: -92.119 Base-Backbone interact. energy: -1.656 local terms energy: -106.637559 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -25.838 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: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -296.181647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.181647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.798161 (E_RNA) where: Base-Base interactions energy: -204.847 where: short stacking energy: -75.998 Base-Backbone interact. energy: -1.506 local terms energy: -90.445530 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -7.441 tors. eta vs tors. theta energy: -16.845 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: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -430.458937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.458937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.664160 (E_RNA) where: Base-Base interactions energy: -289.254 where: short stacking energy: -119.643 Base-Backbone interact. energy: -1.746 local terms energy: -143.664251 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -417.803165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.803165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.797129 (E_RNA) where: Base-Base interactions energy: -294.925 where: short stacking energy: -123.225 Base-Backbone interact. energy: -0.315 local terms energy: -125.556763 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -31.503 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -414.279136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.279136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.769825 (E_RNA) where: Base-Base interactions energy: -287.706 where: short stacking energy: -122.989 Base-Backbone interact. energy: -0.132 local terms energy: -129.931901 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -400.258314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.258314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.910048 (E_RNA) where: Base-Base interactions energy: -273.087 where: short stacking energy: -110.437 Base-Backbone interact. energy: -0.614 local terms energy: -129.208862 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -362.631484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.631484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.774310 (E_RNA) where: Base-Base interactions energy: -237.558 where: short stacking energy: -104.716 Base-Backbone interact. energy: -0.382 local terms energy: -124.833779 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -27.554 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: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -388.856762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.856762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.619158 (E_RNA) where: Base-Base interactions energy: -264.281 where: short stacking energy: -109.739 Base-Backbone interact. energy: -1.580 local terms energy: -126.758125 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -28.575 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -355.494429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.494429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.314847 (E_RNA) where: Base-Base interactions energy: -238.177 where: short stacking energy: -103.633 Base-Backbone interact. energy: 1.750 local terms energy: -122.887136 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -32.552 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -323.277370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.277370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.918960 (E_RNA) where: Base-Base interactions energy: -214.290 where: short stacking energy: -97.226 Base-Backbone interact. energy: -1.095 local terms energy: -112.534511 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -26.162 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -326.248666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.248666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.986494 (E_RNA) where: Base-Base interactions energy: -220.715 where: short stacking energy: -107.780 Base-Backbone interact. energy: -0.209 local terms energy: -106.062539 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -24.147 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -302.422234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.422234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.542414 (E_RNA) where: Base-Base interactions energy: -204.014 where: short stacking energy: -73.435 Base-Backbone interact. energy: 1.331 local terms energy: -102.859467 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -18.653 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -429.173230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.173230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.903894 (E_RNA) where: Base-Base interactions energy: -300.571 where: short stacking energy: -132.585 Base-Backbone interact. energy: -1.610 local terms energy: -130.722844 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -423.622840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.622840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.621421 (E_RNA) where: Base-Base interactions energy: -294.362 where: short stacking energy: -116.698 Base-Backbone interact. energy: -0.399 local terms energy: -132.860462 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -409.840610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.840610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.080974 (E_RNA) where: Base-Base interactions energy: -280.906 where: short stacking energy: -118.442 Base-Backbone interact. energy: -0.669 local terms energy: -131.506608 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -31.302 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -360.646838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.646838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.060057 (E_RNA) where: Base-Base interactions energy: -246.174 where: short stacking energy: -114.728 Base-Backbone interact. energy: -0.046 local terms energy: -114.840754 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -24.026 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -398.713608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.713608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.585821 (E_RNA) where: Base-Base interactions energy: -264.318 where: short stacking energy: -115.973 Base-Backbone interact. energy: -0.245 local terms energy: -138.022986 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -402.476611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.476611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.126737 (E_RNA) where: Base-Base interactions energy: -274.676 where: short stacking energy: -118.520 Base-Backbone interact. energy: -0.404 local terms energy: -130.046100 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -33.778 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -373.458942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.458942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.926245 (E_RNA) where: Base-Base interactions energy: -263.248 where: short stacking energy: -122.284 Base-Backbone interact. energy: -0.044 local terms energy: -113.633995 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -358.701783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.701783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.191715 (E_RNA) where: Base-Base interactions energy: -235.496 where: short stacking energy: -112.998 Base-Backbone interact. energy: -0.409 local terms energy: -123.286392 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -28.142 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: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -301.365443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.365443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.281602 (E_RNA) where: Base-Base interactions energy: -195.656 where: short stacking energy: -77.777 Base-Backbone interact. energy: -0.209 local terms energy: -111.416863 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -20.846 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -293.638270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.638270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.766815 (E_RNA) where: Base-Base interactions energy: -196.198 where: short stacking energy: -88.435 Base-Backbone interact. energy: -1.332 local terms energy: -99.236745 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -25.769 Dist. restrs. and SS energy: 3.129 (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: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -434.074391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.074391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.684607 (E_RNA) where: Base-Base interactions energy: -289.636 where: short stacking energy: -129.974 Base-Backbone interact. energy: -1.082 local terms energy: -147.967305 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 4.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -424.007495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.007495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.079438 (E_RNA) where: Base-Base interactions energy: -301.322 where: short stacking energy: -115.181 Base-Backbone interact. energy: 0.908 local terms energy: -124.664814 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -30.584 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: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -409.727470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.727470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.192500 (E_RNA) where: Base-Base interactions energy: -282.674 where: short stacking energy: -121.648 Base-Backbone interact. energy: -0.901 local terms energy: -129.617227 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -31.851 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -362.206326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.206326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.929331 (E_RNA) where: Base-Base interactions energy: -231.161 where: short stacking energy: -100.677 Base-Backbone interact. energy: -0.596 local terms energy: -131.171945 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -28.866 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -407.242066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.242066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.889765 (E_RNA) where: Base-Base interactions energy: -287.243 where: short stacking energy: -126.820 Base-Backbone interact. energy: -0.224 local terms energy: -121.422981 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -34.706 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -386.943720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.943720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.925023 (E_RNA) where: Base-Base interactions energy: -276.484 where: short stacking energy: -121.279 Base-Backbone interact. energy: -1.297 local terms energy: -112.143888 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -29.534 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -385.027241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.027241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.269394 (E_RNA) where: Base-Base interactions energy: -263.198 where: short stacking energy: -105.183 Base-Backbone interact. energy: -2.298 local terms energy: -122.772752 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -32.027 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -331.128073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.128073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.455786 (E_RNA) where: Base-Base interactions energy: -216.997 where: short stacking energy: -81.208 Base-Backbone interact. energy: -0.255 local terms energy: -115.203993 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -23.555 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -315.630607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.630607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.710978 (E_RNA) where: Base-Base interactions energy: -203.738 where: short stacking energy: -88.900 Base-Backbone interact. energy: 0.089 local terms energy: -113.062085 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -23.190 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -313.770051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.770051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.625595 (E_RNA) where: Base-Base interactions energy: -218.362 where: short stacking energy: -90.337 Base-Backbone interact. energy: -0.969 local terms energy: -95.294780 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -21.838 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -431.237023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.237023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.418806 (E_RNA) where: Base-Base interactions energy: -297.503 where: short stacking energy: -129.568 Base-Backbone interact. energy: 2.313 local terms energy: -139.228935 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -34.933 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -416.343784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.343784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.746467 (E_RNA) where: Base-Base interactions energy: -292.775 where: short stacking energy: -125.892 Base-Backbone interact. energy: -0.073 local terms energy: -126.898637 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -415.279434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.279434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.509491 (E_RNA) where: Base-Base interactions energy: -287.248 where: short stacking energy: -115.603 Base-Backbone interact. energy: -0.691 local terms energy: -130.569992 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -415.803885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.803885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.725320 (E_RNA) where: Base-Base interactions energy: -279.003 where: short stacking energy: -115.482 Base-Backbone interact. energy: -1.441 local terms energy: -138.281096 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -352.011442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.011442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.750297 (E_RNA) where: Base-Base interactions energy: -234.624 where: short stacking energy: -96.268 Base-Backbone interact. energy: -0.919 local terms energy: -118.207540 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -25.539 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: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -382.390777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.390777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.801237 (E_RNA) where: Base-Base interactions energy: -264.425 where: short stacking energy: -110.317 Base-Backbone interact. energy: -0.109 local terms energy: -119.266700 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -388.516647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.516647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.886687 (E_RNA) where: Base-Base interactions energy: -268.092 where: short stacking energy: -117.278 Base-Backbone interact. energy: 0.990 local terms energy: -125.784989 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 4.370 (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: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -358.165347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.165347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.231125 (E_RNA) where: Base-Base interactions energy: -238.155 where: short stacking energy: -99.341 Base-Backbone interact. energy: -0.817 local terms energy: -122.258811 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -290.156180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.156180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.742854 (E_RNA) where: Base-Base interactions energy: -178.513 where: short stacking energy: -79.653 Base-Backbone interact. energy: -0.401 local terms energy: -112.828626 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -24.654 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: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -305.848021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.848021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.882891 (E_RNA) where: Base-Base interactions energy: -200.370 where: short stacking energy: -90.601 Base-Backbone interact. energy: -0.063 local terms energy: -106.450077 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -431.866645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.866645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.466168 (E_RNA) where: Base-Base interactions energy: -299.521 where: short stacking energy: -132.434 Base-Backbone interact. energy: 1.050 local terms energy: -136.995004 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -430.803718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.803718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.616136 (E_RNA) where: Base-Base interactions energy: -299.716 where: short stacking energy: -126.603 Base-Backbone interact. energy: -1.358 local terms energy: -133.542601 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -421.960500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.960500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.091707 (E_RNA) where: Base-Base interactions energy: -290.758 where: short stacking energy: -118.365 Base-Backbone interact. energy: 0.136 local terms energy: -135.469360 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -31.069 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -405.211542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.211542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.910519 (E_RNA) where: Base-Base interactions energy: -278.590 where: short stacking energy: -114.265 Base-Backbone interact. energy: -0.226 local terms energy: -127.094669 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -394.526212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.526212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.829494 (E_RNA) where: Base-Base interactions energy: -273.994 where: short stacking energy: -114.534 Base-Backbone interact. energy: -0.160 local terms energy: -121.675130 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -351.085394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.085394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.314439 (E_RNA) where: Base-Base interactions energy: -235.230 where: short stacking energy: -110.011 Base-Backbone interact. energy: -1.974 local terms energy: -114.110888 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -29.687 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: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -377.935732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.935732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.571243 (E_RNA) where: Base-Base interactions energy: -258.959 where: short stacking energy: -109.891 Base-Backbone interact. energy: -0.280 local terms energy: -123.332130 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -373.690470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.690470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.910592 (E_RNA) where: Base-Base interactions energy: -259.397 where: short stacking energy: -117.517 Base-Backbone interact. energy: -0.402 local terms energy: -117.111841 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -34.555 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: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -306.476675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.476675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.309217 (E_RNA) where: Base-Base interactions energy: -200.062 where: short stacking energy: -85.153 Base-Backbone interact. energy: 1.267 local terms energy: -110.514251 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -24.819 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: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -276.904091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.904091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.685215 (E_RNA) where: Base-Base interactions energy: -182.741 where: short stacking energy: -90.651 Base-Backbone interact. energy: -1.252 local terms energy: -99.691922 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -24.509 Dist. restrs. and SS energy: 6.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -431.863571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.863571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.877026 (E_RNA) where: Base-Base interactions energy: -294.725 where: short stacking energy: -128.537 Base-Backbone interact. energy: -0.346 local terms energy: -139.805511 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -430.022203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.022203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.054698 (E_RNA) where: Base-Base interactions energy: -294.641 where: short stacking energy: -131.235 Base-Backbone interact. energy: -0.169 local terms energy: -139.243986 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -410.006733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.006733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.130486 (E_RNA) where: Base-Base interactions energy: -277.756 where: short stacking energy: -114.263 Base-Backbone interact. energy: -0.232 local terms energy: -135.142431 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 3.124 (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: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -404.659217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.659217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.667264 (E_RNA) where: Base-Base interactions energy: -276.053 where: short stacking energy: -114.991 Base-Backbone interact. energy: 0.816 local terms energy: -129.430563 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -31.346 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: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -401.232937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.232937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.403881 (E_RNA) where: Base-Base interactions energy: -270.100 where: short stacking energy: -111.985 Base-Backbone interact. energy: -0.062 local terms energy: -131.241572 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -29.732 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: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -378.885666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.885666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.859075 (E_RNA) where: Base-Base interactions energy: -262.178 where: short stacking energy: -111.235 Base-Backbone interact. energy: -0.889 local terms energy: -118.792433 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -27.133 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -344.927056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.927056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.616493 (E_RNA) where: Base-Base interactions energy: -225.201 where: short stacking energy: -105.514 Base-Backbone interact. energy: 2.051 local terms energy: -122.466863 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -30.538 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -323.427833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.427833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.184985 (E_RNA) where: Base-Base interactions energy: -205.988 where: short stacking energy: -101.280 Base-Backbone interact. energy: -0.549 local terms energy: -118.648834 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -25.528 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: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -341.673070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.673070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.897346 (E_RNA) where: Base-Base interactions energy: -226.446 where: short stacking energy: -80.968 Base-Backbone interact. energy: -0.029 local terms energy: -116.422857 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -20.954 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: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -257.605307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.605307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.454957 (E_RNA) where: Base-Base interactions energy: -178.116 where: short stacking energy: -77.589 Base-Backbone interact. energy: -1.256 local terms energy: -88.083186 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -17.144 Dist. restrs. and SS energy: 9.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -424.888023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.888023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.851113 (E_RNA) where: Base-Base interactions energy: -294.095 where: short stacking energy: -131.362 Base-Backbone interact. energy: -0.633 local terms energy: -134.122868 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -424.111115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.111115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.512276 (E_RNA) where: Base-Base interactions energy: -284.659 where: short stacking energy: -122.033 Base-Backbone interact. energy: -1.466 local terms energy: -141.387112 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -406.218275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.218275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.226896 (E_RNA) where: Base-Base interactions energy: -283.229 where: short stacking energy: -118.515 Base-Backbone interact. energy: -0.103 local terms energy: -126.894389 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -31.984 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -413.484227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.484227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.195481 (E_RNA) where: Base-Base interactions energy: -278.363 where: short stacking energy: -118.628 Base-Backbone interact. energy: -0.497 local terms energy: -138.334893 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -396.367659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.367659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.325629 (E_RNA) where: Base-Base interactions energy: -267.160 where: short stacking energy: -97.432 Base-Backbone interact. energy: -2.150 local terms energy: -128.015832 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -29.193 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -386.439520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.439520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.349685 (E_RNA) where: Base-Base interactions energy: -262.205 where: short stacking energy: -114.765 Base-Backbone interact. energy: -1.610 local terms energy: -125.534530 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -31.775 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -346.926909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.926909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.947941 (E_RNA) where: Base-Base interactions energy: -225.081 where: short stacking energy: -105.607 Base-Backbone interact. energy: -0.273 local terms energy: -122.593845 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -30.404 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -312.181988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.181988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.574382 (E_RNA) where: Base-Base interactions energy: -206.227 where: short stacking energy: -88.062 Base-Backbone interact. energy: -0.235 local terms energy: -108.112307 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -19.861 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -362.493109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.493109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.378542 (E_RNA) where: Base-Base interactions energy: -272.421 where: short stacking energy: -113.701 Base-Backbone interact. energy: -0.681 local terms energy: -92.276665 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -290.097861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.097861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.625846 (E_RNA) where: Base-Base interactions energy: -188.588 where: short stacking energy: -74.021 Base-Backbone interact. energy: -1.994 local terms energy: -103.043820 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -17.889 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -428.084836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.084836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.014072 (E_RNA) where: Base-Base interactions energy: -290.692 where: short stacking energy: -119.361 Base-Backbone interact. energy: -0.442 local terms energy: -139.879672 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -417.695510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.695510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.696977 (E_RNA) where: Base-Base interactions energy: -297.600 where: short stacking energy: -129.074 Base-Backbone interact. energy: -0.432 local terms energy: -122.665247 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 3.001 (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: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -398.771187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.771187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.985943 (E_RNA) where: Base-Base interactions energy: -276.362 where: short stacking energy: -111.504 Base-Backbone interact. energy: -0.875 local terms energy: -124.749471 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -28.517 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -402.710140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.710140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.398039 (E_RNA) where: Base-Base interactions energy: -270.413 where: short stacking energy: -108.654 Base-Backbone interact. energy: 0.729 local terms energy: -136.714616 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -408.758343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.758343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.582712 (E_RNA) where: Base-Base interactions energy: -291.160 where: short stacking energy: -115.821 Base-Backbone interact. energy: -0.153 local terms energy: -118.269494 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -32.376 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: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -387.335793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.335793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.788261 (E_RNA) where: Base-Base interactions energy: -263.592 where: short stacking energy: -107.654 Base-Backbone interact. energy: -0.848 local terms energy: -127.348993 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -357.461336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.461336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.700767 (E_RNA) where: Base-Base interactions energy: -231.251 where: short stacking energy: -112.030 Base-Backbone interact. energy: -0.984 local terms energy: -125.466308 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -368.800802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.800802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.000726 (E_RNA) where: Base-Base interactions energy: -255.619 where: short stacking energy: -108.541 Base-Backbone interact. energy: -0.216 local terms energy: -117.165665 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -321.884167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.884167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.600263 (E_RNA) where: Base-Base interactions energy: -205.895 where: short stacking energy: -94.412 Base-Backbone interact. energy: -0.603 local terms energy: -116.102351 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -29.837 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: 277 Temperature: 1.350000 Total energy: -290.155940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.155940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.344240 (E_RNA) where: Base-Base interactions energy: -196.680 where: short stacking energy: -90.547 Base-Backbone interact. energy: -0.297 local terms energy: -99.366984 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -23.299 Dist. restrs. and SS energy: 6.188 (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: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -429.589064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.589064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.888644 (E_RNA) where: Base-Base interactions energy: -303.236 where: short stacking energy: -123.193 Base-Backbone interact. energy: -0.270 local terms energy: -129.383354 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -425.865924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.865924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.389996 (E_RNA) where: Base-Base interactions energy: -298.105 where: short stacking energy: -122.373 Base-Backbone interact. energy: -0.230 local terms energy: -131.054760 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -409.907048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.907048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.724459 (E_RNA) where: Base-Base interactions energy: -282.149 where: short stacking energy: -122.960 Base-Backbone interact. energy: -2.068 local terms energy: -129.508000 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -398.400222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.400222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.178939 (E_RNA) where: Base-Base interactions energy: -269.933 where: short stacking energy: -123.184 Base-Backbone interact. energy: -0.764 local terms energy: -131.481417 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -392.540987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.540987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.261631 (E_RNA) where: Base-Base interactions energy: -269.903 where: short stacking energy: -111.172 Base-Backbone interact. energy: -0.444 local terms energy: -124.914546 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -30.124 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -392.705297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.705297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.031767 (E_RNA) where: Base-Base interactions energy: -272.911 where: short stacking energy: -105.442 Base-Backbone interact. energy: -0.387 local terms energy: -119.733651 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -30.083 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: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -391.473500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.473500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.822358 (E_RNA) where: Base-Base interactions energy: -277.065 where: short stacking energy: -115.755 Base-Backbone interact. energy: -1.006 local terms energy: -116.751914 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -329.541810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.541810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.569384 (E_RNA) where: Base-Base interactions energy: -221.161 where: short stacking energy: -95.858 Base-Backbone interact. energy: -0.684 local terms energy: -108.724505 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -332.071667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.071667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.687926 (E_RNA) where: Base-Base interactions energy: -224.706 where: short stacking energy: -103.784 Base-Backbone interact. energy: 2.496 local terms energy: -110.477708 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -306.994367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.994367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.374723 (E_RNA) where: Base-Base interactions energy: -198.054 where: short stacking energy: -86.530 Base-Backbone interact. energy: -0.303 local terms energy: -110.017719 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -21.952 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -434.628848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.628848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.625127 (E_RNA) where: Base-Base interactions energy: -304.688 where: short stacking energy: -125.107 Base-Backbone interact. energy: -0.391 local terms energy: -133.545208 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -418.229123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.229123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.113969 (E_RNA) where: Base-Base interactions energy: -285.319 where: short stacking energy: -128.144 Base-Backbone interact. energy: -1.707 local terms energy: -135.088086 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -416.362426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.362426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.795983 (E_RNA) where: Base-Base interactions energy: -287.238 where: short stacking energy: -129.436 Base-Backbone interact. energy: -0.403 local terms energy: -132.155146 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -392.507377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.507377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.629550 (E_RNA) where: Base-Base interactions energy: -264.962 where: short stacking energy: -107.677 Base-Backbone interact. energy: -0.568 local terms energy: -131.098778 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -30.581 Dist. restrs. and SS energy: 4.122 (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: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -392.838300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.838300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.150852 (E_RNA) where: Base-Base interactions energy: -271.634 where: short stacking energy: -114.431 Base-Backbone interact. energy: -0.145 local terms energy: -123.371999 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -383.932276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.932276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.519990 (E_RNA) where: Base-Base interactions energy: -262.951 where: short stacking energy: -120.391 Base-Backbone interact. energy: -0.717 local terms energy: -123.852576 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -32.275 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -380.525554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.525554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.080651 (E_RNA) where: Base-Base interactions energy: -258.253 where: short stacking energy: -105.389 Base-Backbone interact. energy: -2.091 local terms energy: -123.736973 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -329.719998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.719998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.124428 (E_RNA) where: Base-Base interactions energy: -241.869 where: short stacking energy: -96.210 Base-Backbone interact. energy: -0.278 local terms energy: -90.977324 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -309.794426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.794426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.917410 (E_RNA) where: Base-Base interactions energy: -210.076 where: short stacking energy: -96.652 Base-Backbone interact. energy: 1.936 local terms energy: -105.777409 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -22.842 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: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -329.331880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.331880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.590571 (E_RNA) where: Base-Base interactions energy: -218.294 where: short stacking energy: -107.698 Base-Backbone interact. energy: -0.961 local terms energy: -111.335490 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -426.859546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.859546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.871844 (E_RNA) where: Base-Base interactions energy: -285.239 where: short stacking energy: -120.281 Base-Backbone interact. energy: -0.751 local terms energy: -142.881963 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -38.400 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: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -425.757419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.757419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.592190 (E_RNA) where: Base-Base interactions energy: -281.632 where: short stacking energy: -125.692 Base-Backbone interact. energy: -2.901 local terms energy: -143.059387 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -414.848705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.848705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.825127 (E_RNA) where: Base-Base interactions energy: -291.550 where: short stacking energy: -118.941 Base-Backbone interact. energy: -1.918 local terms energy: -124.356712 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -418.802360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.802360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.622510 (E_RNA) where: Base-Base interactions energy: -284.318 where: short stacking energy: -123.663 Base-Backbone interact. energy: -0.729 local terms energy: -136.575392 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -403.920230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.920230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.401451 (E_RNA) where: Base-Base interactions energy: -277.321 where: short stacking energy: -108.339 Base-Backbone interact. energy: -0.826 local terms energy: -126.254559 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -28.510 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: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -379.789069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.789069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.091400 (E_RNA) where: Base-Base interactions energy: -254.192 where: short stacking energy: -106.212 Base-Backbone interact. energy: -0.099 local terms energy: -130.799844 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 5.302 (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: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -333.382706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.382706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.706605 (E_RNA) where: Base-Base interactions energy: -221.291 where: short stacking energy: -101.074 Base-Backbone interact. energy: -0.599 local terms energy: -111.816391 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -30.004 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: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -358.428436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.428436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.508230 (E_RNA) where: Base-Base interactions energy: -239.660 where: short stacking energy: -106.768 Base-Backbone interact. energy: -1.782 local terms energy: -120.065679 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -32.437 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -311.955045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.955045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.677832 (E_RNA) where: Base-Base interactions energy: -216.928 where: short stacking energy: -96.048 Base-Backbone interact. energy: -0.602 local terms energy: -99.147550 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -19.173 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -294.270484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.270484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.221976 (E_RNA) where: Base-Base interactions energy: -195.352 where: short stacking energy: -82.310 Base-Backbone interact. energy: -1.240 local terms energy: -99.629541 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -18.694 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -432.901721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.901721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.743894 (E_RNA) where: Base-Base interactions energy: -292.628 where: short stacking energy: -132.184 Base-Backbone interact. energy: 1.112 local terms energy: -144.228142 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -424.057129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.057129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.177236 (E_RNA) where: Base-Base interactions energy: -295.538 where: short stacking energy: -125.356 Base-Backbone interact. energy: -0.004 local terms energy: -132.634914 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -422.141604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.141604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.099236 (E_RNA) where: Base-Base interactions energy: -305.815 where: short stacking energy: -120.051 Base-Backbone interact. energy: -1.595 local terms energy: -118.688324 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -412.077594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.077594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.236721 (E_RNA) where: Base-Base interactions energy: -283.332 where: short stacking energy: -122.648 Base-Backbone interact. energy: -1.214 local terms energy: -129.690433 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -399.246035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.246035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.973104 (E_RNA) where: Base-Base interactions energy: -267.441 where: short stacking energy: -110.504 Base-Backbone interact. energy: -1.909 local terms energy: -133.622877 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -359.086801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.086801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.881477 (E_RNA) where: Base-Base interactions energy: -238.859 where: short stacking energy: -96.686 Base-Backbone interact. energy: -0.610 local terms energy: -120.412794 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -27.529 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -371.786169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.786169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.977019 (E_RNA) where: Base-Base interactions energy: -256.182 where: short stacking energy: -106.633 Base-Backbone interact. energy: -0.184 local terms energy: -118.610525 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -372.662901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.662901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.410682 (E_RNA) where: Base-Base interactions energy: -261.901 where: short stacking energy: -109.968 Base-Backbone interact. energy: 2.352 local terms energy: -117.861486 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -29.310 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -305.367978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.367978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.843696 (E_RNA) where: Base-Base interactions energy: -196.682 where: short stacking energy: -89.049 Base-Backbone interact. energy: -0.177 local terms energy: -109.984587 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -22.726 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -308.316065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.316065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.604259 (E_RNA) where: Base-Base interactions energy: -207.163 where: short stacking energy: -97.839 Base-Backbone interact. energy: 0.393 local terms energy: -102.833597 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -27.254 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: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -426.613536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.613536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.963740 (E_RNA) where: Base-Base interactions energy: -288.609 where: short stacking energy: -129.231 Base-Backbone interact. energy: -0.825 local terms energy: -140.529706 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -419.162976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.162976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.254594 (E_RNA) where: Base-Base interactions energy: -287.476 where: short stacking energy: -115.095 Base-Backbone interact. energy: -0.715 local terms energy: -134.063740 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -419.895973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.895973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.309441 (E_RNA) where: Base-Base interactions energy: -284.092 where: short stacking energy: -116.550 Base-Backbone interact. energy: -2.246 local terms energy: -137.971398 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -409.496435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.496435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.250884 (E_RNA) where: Base-Base interactions energy: -280.674 where: short stacking energy: -120.472 Base-Backbone interact. energy: -1.382 local terms energy: -130.194701 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -386.864020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.864020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.079975 (E_RNA) where: Base-Base interactions energy: -264.063 where: short stacking energy: -112.758 Base-Backbone interact. energy: -0.414 local terms energy: -124.602944 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -352.975383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.975383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.756944 (E_RNA) where: Base-Base interactions energy: -232.176 where: short stacking energy: -103.937 Base-Backbone interact. energy: -0.118 local terms energy: -121.462763 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -27.220 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: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -360.596866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.596866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.902315 (E_RNA) where: Base-Base interactions energy: -254.572 where: short stacking energy: -91.255 Base-Backbone interact. energy: -1.205 local terms energy: -108.125682 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -19.588 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -368.710125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.710125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.564765 (E_RNA) where: Base-Base interactions energy: -244.881 where: short stacking energy: -103.501 Base-Backbone interact. energy: -0.627 local terms energy: -127.057203 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -33.410 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -306.910918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.910918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.604113 (E_RNA) where: Base-Base interactions energy: -200.872 where: short stacking energy: -79.921 Base-Backbone interact. energy: -0.916 local terms energy: -105.815346 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -18.046 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: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -294.975325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.975325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.307574 (E_RNA) where: Base-Base interactions energy: -201.354 where: short stacking energy: -88.035 Base-Backbone interact. energy: 0.330 local terms energy: -97.283729 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -18.539 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -427.902519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.902519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.653763 (E_RNA) where: Base-Base interactions energy: -285.690 where: short stacking energy: -130.796 Base-Backbone interact. energy: -0.277 local terms energy: -146.686596 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 4.751 (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: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -422.261234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.261234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.608267 (E_RNA) where: Base-Base interactions energy: -284.940 where: short stacking energy: -120.474 Base-Backbone interact. energy: -0.450 local terms energy: -141.218528 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -424.471604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.471604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.558271 (E_RNA) where: Base-Base interactions energy: -286.513 where: short stacking energy: -126.416 Base-Backbone interact. energy: -0.510 local terms energy: -140.535655 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 3.087 (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: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -412.189623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.189623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.669175 (E_RNA) where: Base-Base interactions energy: -286.433 where: short stacking energy: -127.854 Base-Backbone interact. energy: -0.624 local terms energy: -128.612014 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -393.009295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.009295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.637806 (E_RNA) where: Base-Base interactions energy: -273.872 where: short stacking energy: -120.429 Base-Backbone interact. energy: -0.445 local terms energy: -122.320500 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -398.336240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.336240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.299682 (E_RNA) where: Base-Base interactions energy: -279.644 where: short stacking energy: -114.819 Base-Backbone interact. energy: 0.132 local terms energy: -119.787512 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -24.099 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: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -338.461181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.461181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.324659 (E_RNA) where: Base-Base interactions energy: -217.564 where: short stacking energy: -103.601 Base-Backbone interact. energy: -1.050 local terms energy: -120.710443 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -352.486440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.486440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.828024 (E_RNA) where: Base-Base interactions energy: -233.795 where: short stacking energy: -93.634 Base-Backbone interact. energy: -0.184 local terms energy: -118.848694 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -22.557 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -315.817151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.817151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.312919 (E_RNA) where: Base-Base interactions energy: -206.995 where: short stacking energy: -95.843 Base-Backbone interact. energy: -0.197 local terms energy: -111.120712 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -5.213 tors. eta vs tors. theta energy: -21.065 Dist. restrs. and SS energy: 2.496 (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: 283 Temperature: 1.350000 Total energy: -283.111202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.111202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.213679 (E_RNA) where: Base-Base interactions energy: -186.287 where: short stacking energy: -76.816 Base-Backbone interact. energy: -0.204 local terms energy: -98.722874 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -13.601 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: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -428.664827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.664827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.459080 (E_RNA) where: Base-Base interactions energy: -298.362 where: short stacking energy: -126.907 Base-Backbone interact. energy: -0.687 local terms energy: -132.410066 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -418.607475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.607475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.384027 (E_RNA) where: Base-Base interactions energy: -281.066 where: short stacking energy: -128.612 Base-Backbone interact. energy: -0.289 local terms energy: -141.028655 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -413.701054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.701054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.704290 (E_RNA) where: Base-Base interactions energy: -281.217 where: short stacking energy: -120.077 Base-Backbone interact. energy: 0.032 local terms energy: -136.519188 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -417.297601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.297601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.066337 (E_RNA) where: Base-Base interactions energy: -288.231 where: short stacking energy: -127.729 Base-Backbone interact. energy: -0.697 local terms energy: -132.138663 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -401.678763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.678763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.083520 (E_RNA) where: Base-Base interactions energy: -276.938 where: short stacking energy: -109.746 Base-Backbone interact. energy: -0.283 local terms energy: -125.862800 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -390.388706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.388706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.654208 (E_RNA) where: Base-Base interactions energy: -269.875 where: short stacking energy: -103.820 Base-Backbone interact. energy: -0.114 local terms energy: -124.665327 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 4.266 (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: 284 Temperature: 1.200000 Total energy: -322.514016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.514016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.476442 (E_RNA) where: Base-Base interactions energy: -214.923 where: short stacking energy: -94.029 Base-Backbone interact. energy: -0.286 local terms energy: -111.268024 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -28.550 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -342.983957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.983957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.297675 (E_RNA) where: Base-Base interactions energy: -217.270 where: short stacking energy: -106.977 Base-Backbone interact. energy: -0.808 local terms energy: -125.219683 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -31.049 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -309.922939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.922939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.154148 (E_RNA) where: Base-Base interactions energy: -202.277 where: short stacking energy: -89.168 Base-Backbone interact. energy: 0.473 local terms energy: -109.349582 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -22.948 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -297.726817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.726817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.435061 (E_RNA) where: Base-Base interactions energy: -206.265 where: short stacking energy: -84.974 Base-Backbone interact. energy: -0.787 local terms energy: -92.383857 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -21.047 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -436.527361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.527361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.124760 (E_RNA) where: Base-Base interactions energy: -305.473 where: short stacking energy: -133.499 Base-Backbone interact. energy: 0.132 local terms energy: -134.784105 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -416.735330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.735330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.785309 (E_RNA) where: Base-Base interactions energy: -292.045 where: short stacking energy: -117.468 Base-Backbone interact. energy: -0.034 local terms energy: -126.706850 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -416.351809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.351809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.940090 (E_RNA) where: Base-Base interactions energy: -279.231 where: short stacking energy: -121.155 Base-Backbone interact. energy: -1.904 local terms energy: -138.805462 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -415.175098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.175098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.769124 (E_RNA) where: Base-Base interactions energy: -300.573 where: short stacking energy: -118.706 Base-Backbone interact. energy: -0.318 local terms energy: -114.878369 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -33.076 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: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -395.858703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.858703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.991845 (E_RNA) where: Base-Base interactions energy: -271.823 where: short stacking energy: -120.930 Base-Backbone interact. energy: -0.218 local terms energy: -126.950793 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -32.414 Dist. restrs. and SS energy: 3.133 (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: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -339.866200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.866200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.077895 (E_RNA) where: Base-Base interactions energy: -222.904 where: short stacking energy: -103.168 Base-Backbone interact. energy: -1.686 local terms energy: -116.488568 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -391.701290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.701290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.741930 (E_RNA) where: Base-Base interactions energy: -272.008 where: short stacking energy: -118.728 Base-Backbone interact. energy: -0.562 local terms energy: -122.171876 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -30.829 Dist. restrs. and SS energy: 3.041 (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: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -318.585317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.585317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.172548 (E_RNA) where: Base-Base interactions energy: -216.422 where: short stacking energy: -95.637 Base-Backbone interact. energy: -0.297 local terms energy: -102.453705 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -21.722 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -321.691897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.691897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.273742 (E_RNA) where: Base-Base interactions energy: -213.540 where: short stacking energy: -96.679 Base-Backbone interact. energy: -0.031 local terms energy: -108.703122 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -26.293 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: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -302.765168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.765168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.711064 (E_RNA) where: Base-Base interactions energy: -190.421 where: short stacking energy: -99.542 Base-Backbone interact. energy: -0.186 local terms energy: -115.103435 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -29.246 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -427.941832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.941832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.402475 (E_RNA) where: Base-Base interactions energy: -286.990 where: short stacking energy: -124.016 Base-Backbone interact. energy: -0.018 local terms energy: -143.394740 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -428.646829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.646829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.643028 (E_RNA) where: Base-Base interactions energy: -301.933 where: short stacking energy: -120.516 Base-Backbone interact. energy: -0.087 local terms energy: -128.623081 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -411.424873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.424873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.058579 (E_RNA) where: Base-Base interactions energy: -286.686 where: short stacking energy: -126.080 Base-Backbone interact. energy: -1.289 local terms energy: -127.083761 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -388.675408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.675408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.574906 (E_RNA) where: Base-Base interactions energy: -253.599 where: short stacking energy: -114.665 Base-Backbone interact. energy: -1.085 local terms energy: -135.890486 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -31.568 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -411.532475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.532475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.526417 (E_RNA) where: Base-Base interactions energy: -286.582 where: short stacking energy: -118.045 Base-Backbone interact. energy: -0.888 local terms energy: -128.056729 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -369.084654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.084654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.630730 (E_RNA) where: Base-Base interactions energy: -240.781 where: short stacking energy: -116.792 Base-Backbone interact. energy: -0.093 local terms energy: -129.756950 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -357.836760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.836760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.085973 (E_RNA) where: Base-Base interactions energy: -238.765 where: short stacking energy: -97.955 Base-Backbone interact. energy: -1.565 local terms energy: -121.756297 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -342.091514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.091514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.684723 (E_RNA) where: Base-Base interactions energy: -224.127 where: short stacking energy: -113.506 Base-Backbone interact. energy: -0.721 local terms energy: -117.837048 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -319.427354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.427354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.718842 (E_RNA) where: Base-Base interactions energy: -212.548 where: short stacking energy: -100.845 Base-Backbone interact. energy: 0.660 local terms energy: -109.831206 where: bonds (distance) C4'-P energy: -8.465 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -298.103250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.103250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.700328 (E_RNA) where: Base-Base interactions energy: -202.633 where: short stacking energy: -90.135 Base-Backbone interact. energy: 0.201 local terms energy: -99.267718 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -23.906 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -434.134367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.134367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.910743 (E_RNA) where: Base-Base interactions energy: -302.871 where: short stacking energy: -132.911 Base-Backbone interact. energy: 0.156 local terms energy: -134.195681 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -426.929199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.929199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.194139 (E_RNA) where: Base-Base interactions energy: -297.586 where: short stacking energy: -129.503 Base-Backbone interact. energy: -1.189 local terms energy: -131.418204 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 3.265 (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: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -409.045619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.045619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.252367 (E_RNA) where: Base-Base interactions energy: -275.917 where: short stacking energy: -118.035 Base-Backbone interact. energy: -2.383 local terms energy: -134.953103 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -394.812723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.812723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.013337 (E_RNA) where: Base-Base interactions energy: -262.593 where: short stacking energy: -114.607 Base-Backbone interact. energy: -1.176 local terms energy: -134.245022 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -382.349529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.349529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.600248 (E_RNA) where: Base-Base interactions energy: -272.114 where: short stacking energy: -114.760 Base-Backbone interact. energy: -0.818 local terms energy: -113.668574 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -30.697 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -370.291510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.291510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.141254 (E_RNA) where: Base-Base interactions energy: -259.891 where: short stacking energy: -102.863 Base-Backbone interact. energy: 1.196 local terms energy: -115.445941 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -347.235293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.235293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.278004 (E_RNA) where: Base-Base interactions energy: -240.540 where: short stacking energy: -101.055 Base-Backbone interact. energy: -0.454 local terms energy: -109.284216 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 3.043 (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: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -335.987736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.987736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.670289 (E_RNA) where: Base-Base interactions energy: -233.391 where: short stacking energy: -111.705 Base-Backbone interact. energy: -0.349 local terms energy: -103.930582 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -305.313652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.313652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.826124 (E_RNA) where: Base-Base interactions energy: -202.243 where: short stacking energy: -90.086 Base-Backbone interact. energy: -0.562 local terms energy: -104.020652 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -298.488443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.488443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.909604 (E_RNA) where: Base-Base interactions energy: -192.259 where: short stacking energy: -91.215 Base-Backbone interact. energy: -0.941 local terms energy: -108.709605 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -436.503852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.503852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.831326 (E_RNA) where: Base-Base interactions energy: -298.518 where: short stacking energy: -126.273 Base-Backbone interact. energy: 1.415 local terms energy: -142.728514 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -435.866592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.866592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.921909 (E_RNA) where: Base-Base interactions energy: -297.961 where: short stacking energy: -130.366 Base-Backbone interact. energy: -0.418 local terms energy: -141.543582 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -422.947562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.947562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.139486 (E_RNA) where: Base-Base interactions energy: -283.642 where: short stacking energy: -112.616 Base-Backbone interact. energy: -0.369 local terms energy: -141.128590 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -405.640269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.640269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.105224 (E_RNA) where: Base-Base interactions energy: -276.408 where: short stacking energy: -119.891 Base-Backbone interact. energy: -0.392 local terms energy: -131.305042 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -381.754067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.754067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.580005 (E_RNA) where: Base-Base interactions energy: -257.737 where: short stacking energy: -118.047 Base-Backbone interact. energy: -0.023 local terms energy: -127.819764 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -391.594812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.594812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.528426 (E_RNA) where: Base-Base interactions energy: -277.031 where: short stacking energy: -111.575 Base-Backbone interact. energy: -1.049 local terms energy: -117.447703 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -358.031013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.031013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.159589 (E_RNA) where: Base-Base interactions energy: -239.640 where: short stacking energy: -112.012 Base-Backbone interact. energy: -0.647 local terms energy: -117.872182 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -32.770 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: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -334.556853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.556853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.566382 (E_RNA) where: Base-Base interactions energy: -219.241 where: short stacking energy: -98.402 Base-Backbone interact. energy: -0.204 local terms energy: -117.121130 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -26.641 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: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -308.114181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.114181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.876461 (E_RNA) where: Base-Base interactions energy: -212.101 where: short stacking energy: -100.355 Base-Backbone interact. energy: -0.245 local terms energy: -97.529947 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -32.543 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: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -282.696878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.696878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.891495 (E_RNA) where: Base-Base interactions energy: -178.218 where: short stacking energy: -65.738 Base-Backbone interact. energy: 1.628 local terms energy: -106.300979 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -16.610 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: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -439.092129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.092129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.238926 (E_RNA) where: Base-Base interactions energy: -304.668 where: short stacking energy: -137.723 Base-Backbone interact. energy: 0.890 local terms energy: -139.460349 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 4.147 (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: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -434.319336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.319336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.231510 (E_RNA) where: Base-Base interactions energy: -304.625 where: short stacking energy: -122.827 Base-Backbone interact. energy: -1.799 local terms energy: -128.807348 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -418.611523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.611523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.730214 (E_RNA) where: Base-Base interactions energy: -301.151 where: short stacking energy: -121.709 Base-Backbone interact. energy: -0.624 local terms energy: -120.955262 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -32.357 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -408.816341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.816341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.205071 (E_RNA) where: Base-Base interactions energy: -279.184 where: short stacking energy: -121.227 Base-Backbone interact. energy: -0.865 local terms energy: -132.156129 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -30.042 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -399.116658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.116658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.123710 (E_RNA) where: Base-Base interactions energy: -265.664 where: short stacking energy: -109.817 Base-Backbone interact. energy: 0.325 local terms energy: -136.784506 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -349.081516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.081516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.912893 (E_RNA) where: Base-Base interactions energy: -218.865 where: short stacking energy: -98.439 Base-Backbone interact. energy: -0.079 local terms energy: -130.969409 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -365.039756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.039756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.730636 (E_RNA) where: Base-Base interactions energy: -264.453 where: short stacking energy: -103.671 Base-Backbone interact. energy: -0.055 local terms energy: -101.222403 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -22.910 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: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -325.076800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.076800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.748685 (E_RNA) where: Base-Base interactions energy: -207.882 where: short stacking energy: -96.488 Base-Backbone interact. energy: -0.539 local terms energy: -120.327850 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -30.106 Dist. restrs. and SS energy: 3.672 (S_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: 289 Temperature: 1.300000 Total energy: -305.819845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.819845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.459993 (E_RNA) where: Base-Base interactions energy: -202.785 where: short stacking energy: -87.387 Base-Backbone interact. energy: -1.689 local terms energy: -102.985365 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -4.587 tors. eta vs tors. theta energy: -20.698 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -276.886919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.886919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.063353 (E_RNA) where: Base-Base interactions energy: -190.839 where: short stacking energy: -84.869 Base-Backbone interact. energy: -0.317 local terms energy: -88.907594 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -17.400 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -436.261523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.261523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.661911 (E_RNA) where: Base-Base interactions energy: -297.205 where: short stacking energy: -113.771 Base-Backbone interact. energy: -0.684 local terms energy: -141.772618 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -416.746930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.746930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.692248 (E_RNA) where: Base-Base interactions energy: -290.635 where: short stacking energy: -110.542 Base-Backbone interact. energy: -0.985 local terms energy: -126.071446 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -33.425 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -403.749761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.749761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.907876 (E_RNA) where: Base-Base interactions energy: -273.760 where: short stacking energy: -112.994 Base-Backbone interact. energy: -0.785 local terms energy: -132.362496 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -415.393106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.393106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.992522 (E_RNA) where: Base-Base interactions energy: -282.574 where: short stacking energy: -127.475 Base-Backbone interact. energy: -1.188 local terms energy: -134.230509 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -391.091449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.091449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.279898 (E_RNA) where: Base-Base interactions energy: -274.502 where: short stacking energy: -105.834 Base-Backbone interact. energy: 0.109 local terms energy: -119.886876 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -26.414 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -356.142970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.142970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.582731 (E_RNA) where: Base-Base interactions energy: -230.917 where: short stacking energy: -104.766 Base-Backbone interact. energy: -1.723 local terms energy: -123.943052 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -26.224 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -360.771358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.771358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.077853 (E_RNA) where: Base-Base interactions energy: -258.362 where: short stacking energy: -107.354 Base-Backbone interact. energy: -0.190 local terms energy: -102.525343 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -26.501 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: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -325.091005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.091005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.558182 (E_RNA) where: Base-Base interactions energy: -220.025 where: short stacking energy: -101.964 Base-Backbone interact. energy: -0.222 local terms energy: -106.310794 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -27.261 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: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -300.169061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.169061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.032522 (E_RNA) where: Base-Base interactions energy: -191.959 where: short stacking energy: -84.201 Base-Backbone interact. energy: -0.760 local terms energy: -109.313500 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -295.448140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.448140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.519395 (E_RNA) where: Base-Base interactions energy: -195.340 where: short stacking energy: -86.405 Base-Backbone interact. energy: 1.828 local terms energy: -104.007098 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -19.785 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -435.614303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.614303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.293975 (E_RNA) where: Base-Base interactions energy: -294.451 where: short stacking energy: -126.199 Base-Backbone interact. energy: 0.481 local terms energy: -145.324197 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 3.680 (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: 291 Temperature: 0.950000 Total energy: -425.761440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.761440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.862716 (E_RNA) where: Base-Base interactions energy: -295.693 where: short stacking energy: -125.589 Base-Backbone interact. energy: 0.893 local terms energy: -132.063119 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -31.252 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -421.950392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.950392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.027698 (E_RNA) where: Base-Base interactions energy: -287.484 where: short stacking energy: -117.701 Base-Backbone interact. energy: -0.156 local terms energy: -137.386959 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 3.077 (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: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -395.184872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.184872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.229593 (E_RNA) where: Base-Base interactions energy: -272.521 where: short stacking energy: -114.573 Base-Backbone interact. energy: -0.342 local terms energy: -126.366427 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -388.998498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.998498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.832923 (E_RNA) where: Base-Base interactions energy: -275.976 where: short stacking energy: -99.990 Base-Backbone interact. energy: -0.123 local terms energy: -114.733930 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -26.360 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -361.279878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.279878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.686586 (E_RNA) where: Base-Base interactions energy: -244.396 where: short stacking energy: -116.647 Base-Backbone interact. energy: -0.016 local terms energy: -120.274463 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -29.060 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: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -341.551046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.551046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.093671 (E_RNA) where: Base-Base interactions energy: -216.803 where: short stacking energy: -97.262 Base-Backbone interact. energy: -2.654 local terms energy: -123.637160 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -27.790 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -311.252169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.252169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.803846 (E_RNA) where: Base-Base interactions energy: -193.122 where: short stacking energy: -82.489 Base-Backbone interact. energy: -1.168 local terms energy: -118.513607 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -24.745 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -303.712152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.712152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.621619 (E_RNA) where: Base-Base interactions energy: -197.721 where: short stacking energy: -93.101 Base-Backbone interact. energy: -0.101 local terms energy: -107.799413 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -305.205391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.205391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.717333 (E_RNA) where: Base-Base interactions energy: -201.710 where: short stacking energy: -99.173 Base-Backbone interact. energy: -0.523 local terms energy: -106.484476 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -451.872599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.872599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.926928 (E_RNA) where: Base-Base interactions energy: -312.418 where: short stacking energy: -123.798 Base-Backbone interact. energy: -0.442 local terms energy: -140.067482 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -413.967300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.967300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.179844 (E_RNA) where: Base-Base interactions energy: -281.693 where: short stacking energy: -128.494 Base-Backbone interact. energy: -0.052 local terms energy: -136.434613 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -398.670501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.670501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.426308 (E_RNA) where: Base-Base interactions energy: -275.282 where: short stacking energy: -120.099 Base-Backbone interact. energy: -0.065 local terms energy: -127.079404 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -405.825817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.825817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.073902 (E_RNA) where: Base-Base interactions energy: -270.672 where: short stacking energy: -119.896 Base-Backbone interact. energy: -0.191 local terms energy: -136.211342 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -403.719778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.719778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.176648 (E_RNA) where: Base-Base interactions energy: -290.650 where: short stacking energy: -120.674 Base-Backbone interact. energy: -0.535 local terms energy: -113.991713 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -343.593993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.593993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.169747 (E_RNA) where: Base-Base interactions energy: -219.473 where: short stacking energy: -98.498 Base-Backbone interact. energy: -0.954 local terms energy: -123.742996 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -30.436 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: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -345.014347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.014347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.431672 (E_RNA) where: Base-Base interactions energy: -227.377 where: short stacking energy: -110.402 Base-Backbone interact. energy: 1.172 local terms energy: -120.226896 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -30.237 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -324.646278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.646278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.277997 (E_RNA) where: Base-Base interactions energy: -204.437 where: short stacking energy: -89.029 Base-Backbone interact. energy: 1.363 local terms energy: -122.204034 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -307.250793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.250793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.703355 (E_RNA) where: Base-Base interactions energy: -203.570 where: short stacking energy: -87.124 Base-Backbone interact. energy: -0.189 local terms energy: -103.943880 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -293.663992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.663992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.113999 (E_RNA) where: Base-Base interactions energy: -191.387 where: short stacking energy: -83.824 Base-Backbone interact. energy: -0.086 local terms energy: -106.640716 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -439.053942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.053942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.785743 (E_RNA) where: Base-Base interactions energy: -297.103 where: short stacking energy: -127.615 Base-Backbone interact. energy: -0.911 local terms energy: -141.772031 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -417.142264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.142264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.979941 (E_RNA) where: Base-Base interactions energy: -284.724 where: short stacking energy: -128.464 Base-Backbone interact. energy: -0.825 local terms energy: -135.431421 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -30.714 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -409.359062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.359062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.568800 (E_RNA) where: Base-Base interactions energy: -292.956 where: short stacking energy: -119.157 Base-Backbone interact. energy: -0.528 local terms energy: -120.085006 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -31.054 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: 293 Temperature: 1.050000 Total energy: -413.773211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.773211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.603731 (E_RNA) where: Base-Base interactions energy: -287.966 where: short stacking energy: -111.801 Base-Backbone interact. energy: -0.297 local terms energy: -126.340913 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -30.157 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -392.109545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.109545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.774890 (E_RNA) where: Base-Base interactions energy: -266.167 where: short stacking energy: -121.611 Base-Backbone interact. energy: -0.120 local terms energy: -130.487905 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -332.000614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.000614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.797412 (E_RNA) where: Base-Base interactions energy: -211.769 where: short stacking energy: -102.928 Base-Backbone interact. energy: -0.134 local terms energy: -121.894562 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -342.860670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.860670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.548045 (E_RNA) where: Base-Base interactions energy: -216.710 where: short stacking energy: -106.333 Base-Backbone interact. energy: -0.176 local terms energy: -126.662341 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -29.089 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -320.751879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.751879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.681835 (E_RNA) where: Base-Base interactions energy: -215.815 where: short stacking energy: -98.627 Base-Backbone interact. energy: -0.198 local terms energy: -105.668309 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -23.314 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: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -311.447575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.447575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.610928 (E_RNA) where: Base-Base interactions energy: -199.171 where: short stacking energy: -83.330 Base-Backbone interact. energy: -0.152 local terms energy: -112.287739 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -30.531 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: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -298.335552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.335552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.187450 (E_RNA) where: Base-Base interactions energy: -194.699 where: short stacking energy: -87.637 Base-Backbone interact. energy: 3.367 local terms energy: -108.855397 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -21.545 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -415.086386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.086386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.907215 (E_RNA) where: Base-Base interactions energy: -285.623 where: short stacking energy: -130.557 Base-Backbone interact. energy: -0.038 local terms energy: -133.246445 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -440.162907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.162907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.778391 (E_RNA) where: Base-Base interactions energy: -309.518 where: short stacking energy: -121.706 Base-Backbone interact. energy: -0.394 local terms energy: -130.866192 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -411.723661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.723661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.914329 (E_RNA) where: Base-Base interactions energy: -282.492 where: short stacking energy: -126.122 Base-Backbone interact. energy: -0.239 local terms energy: -132.183061 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -32.696 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -414.073778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.073778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.356286 (E_RNA) where: Base-Base interactions energy: -292.051 where: short stacking energy: -116.907 Base-Backbone interact. energy: 2.577 local terms energy: -125.881413 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -386.900089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.900089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.530375 (E_RNA) where: Base-Base interactions energy: -263.750 where: short stacking energy: -104.818 Base-Backbone interact. energy: -0.617 local terms energy: -125.163288 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -346.448288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.448288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.694994 (E_RNA) where: Base-Base interactions energy: -222.071 where: short stacking energy: -104.687 Base-Backbone interact. energy: -0.516 local terms energy: -124.108020 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -28.930 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: 294 Temperature: 1.200000 Total energy: -336.304578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.304578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.035781 (E_RNA) where: Base-Base interactions energy: -211.392 where: short stacking energy: -96.178 Base-Backbone interact. energy: 0.629 local terms energy: -126.272819 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -26.327 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: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -311.394873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.394873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.856894 (E_RNA) where: Base-Base interactions energy: -203.594 where: short stacking energy: -84.066 Base-Backbone interact. energy: -0.510 local terms energy: -109.753021 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -297.811764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.811764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.933460 (E_RNA) where: Base-Base interactions energy: -192.636 where: short stacking energy: -86.846 Base-Backbone interact. energy: -0.382 local terms energy: -106.915413 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -19.337 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -317.717053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.717053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.255831 (E_RNA) where: Base-Base interactions energy: -221.444 where: short stacking energy: -107.092 Base-Backbone interact. energy: -2.137 local terms energy: -94.675386 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -28.341 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: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -417.586735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.586735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.422971 (E_RNA) where: Base-Base interactions energy: -283.180 where: short stacking energy: -122.201 Base-Backbone interact. energy: -1.508 local terms energy: -135.734378 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -426.215824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.215824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.598170 (E_RNA) where: Base-Base interactions energy: -294.749 where: short stacking energy: -117.076 Base-Backbone interact. energy: -0.276 local terms energy: -131.573858 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -419.469226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.469226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.078166 (E_RNA) where: Base-Base interactions energy: -287.360 where: short stacking energy: -128.043 Base-Backbone interact. energy: -0.533 local terms energy: -135.185823 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 3.609 (S_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: 295 Temperature: 1.050000 Total energy: -406.821010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.821010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.969308 (E_RNA) where: Base-Base interactions energy: -278.165 where: short stacking energy: -125.652 Base-Backbone interact. energy: -0.921 local terms energy: -131.883307 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -417.523665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.523665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.831263 (E_RNA) where: Base-Base interactions energy: -290.263 where: short stacking energy: -114.422 Base-Backbone interact. energy: 0.330 local terms energy: -128.898129 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -347.558929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.558929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.500666 (E_RNA) where: Base-Base interactions energy: -226.695 where: short stacking energy: -106.898 Base-Backbone interact. energy: -0.760 local terms energy: -121.045175 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -26.602 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -322.740352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.740352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.809453 (E_RNA) where: Base-Base interactions energy: -218.992 where: short stacking energy: -101.604 Base-Backbone interact. energy: -0.094 local terms energy: -104.723222 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -19.402 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -296.339782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.339782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.888421 (E_RNA) where: Base-Base interactions energy: -180.852 where: short stacking energy: -78.027 Base-Backbone interact. energy: -0.397 local terms energy: -117.639444 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -309.537710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.537710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.591590 (E_RNA) where: Base-Base interactions energy: -208.206 where: short stacking energy: -81.001 Base-Backbone interact. energy: -0.031 local terms energy: -102.355031 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -22.373 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -293.664021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.664021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.027571 (E_RNA) where: Base-Base interactions energy: -206.831 where: short stacking energy: -81.782 Base-Backbone interact. energy: -0.595 local terms energy: -89.601396 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -454.757318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.757318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.106512 (E_RNA) where: Base-Base interactions energy: -314.174 where: short stacking energy: -131.233 Base-Backbone interact. energy: -0.691 local terms energy: -143.242383 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 3.349 (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: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -416.136446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.136446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.931310 (E_RNA) where: Base-Base interactions energy: -292.570 where: short stacking energy: -127.529 Base-Backbone interact. energy: -0.993 local terms energy: -125.368573 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -405.154756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.154756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.757053 (E_RNA) where: Base-Base interactions energy: -285.212 where: short stacking energy: -107.983 Base-Backbone interact. energy: -0.917 local terms energy: -122.627264 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -32.508 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -407.046819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.046819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.058932 (E_RNA) where: Base-Base interactions energy: -281.918 where: short stacking energy: -118.844 Base-Backbone interact. energy: -0.290 local terms energy: -127.851193 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -407.179420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.179420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.999747 (E_RNA) where: Base-Base interactions energy: -279.739 where: short stacking energy: -117.792 Base-Backbone interact. energy: -0.109 local terms energy: -130.151380 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -31.804 Dist. restrs. and SS energy: 2.820 (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: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -347.894767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.894767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.058755 (E_RNA) where: Base-Base interactions energy: -228.790 where: short stacking energy: -104.507 Base-Backbone interact. energy: -0.220 local terms energy: -119.047799 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -26.825 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: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -332.480261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.480261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.812775 (E_RNA) where: Base-Base interactions energy: -218.376 where: short stacking energy: -95.341 Base-Backbone interact. energy: -0.283 local terms energy: -117.154102 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -29.046 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -319.355006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.355006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.645402 (E_RNA) where: Base-Base interactions energy: -205.794 where: short stacking energy: -84.555 Base-Backbone interact. energy: -0.252 local terms energy: -114.599094 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -295.396167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.396167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.185143 (E_RNA) where: Base-Base interactions energy: -208.499 where: short stacking energy: -84.145 Base-Backbone interact. energy: 2.495 local terms energy: -91.181332 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -16.408 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: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -289.091968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.091968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.610556 (E_RNA) where: Base-Base interactions energy: -182.689 where: short stacking energy: -80.758 Base-Backbone interact. energy: 5.384 local terms energy: -114.305759 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -446.806415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.806415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.433644 (E_RNA) where: Base-Base interactions energy: -303.808 where: short stacking energy: -114.691 Base-Backbone interact. energy: -3.623 local terms energy: -140.003226 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -33.422 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: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -432.109389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.109389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.155147 (E_RNA) where: Base-Base interactions energy: -291.939 where: short stacking energy: -130.087 Base-Backbone interact. energy: 0.711 local terms energy: -143.926934 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -413.658160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.658160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.449542 (E_RNA) where: Base-Base interactions energy: -288.450 where: short stacking energy: -137.565 Base-Backbone interact. energy: -0.473 local terms energy: -127.526261 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -408.251518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.251518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.767578 (E_RNA) where: Base-Base interactions energy: -268.128 where: short stacking energy: -116.773 Base-Backbone interact. energy: -0.489 local terms energy: -143.149901 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -38.507 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: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -406.981908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.981908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.351054 (E_RNA) where: Base-Base interactions energy: -267.991 where: short stacking energy: -118.617 Base-Backbone interact. energy: -0.575 local terms energy: -141.785623 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -382.297280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.297280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.720719 (E_RNA) where: Base-Base interactions energy: -268.229 where: short stacking energy: -106.940 Base-Backbone interact. energy: -0.908 local terms energy: -114.584358 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -32.114 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -342.696272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.696272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.274822 (E_RNA) where: Base-Base interactions energy: -214.440 where: short stacking energy: -98.039 Base-Backbone interact. energy: -0.444 local terms energy: -130.391645 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -330.734537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.734537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.872595 (E_RNA) where: Base-Base interactions energy: -223.685 where: short stacking energy: -92.267 Base-Backbone interact. energy: -1.252 local terms energy: -105.935655 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -24.673 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: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -283.865593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.865593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.852869 (E_RNA) where: Base-Base interactions energy: -178.610 where: short stacking energy: -73.640 Base-Backbone interact. energy: -1.063 local terms energy: -105.180217 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -8.658 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -276.841632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.841632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.864961 (E_RNA) where: Base-Base interactions energy: -171.491 where: short stacking energy: -88.824 Base-Backbone interact. energy: -0.308 local terms energy: -108.066162 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -21.256 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. 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: -455.162710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.162710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.848431 (E_RNA) where: Base-Base interactions energy: -316.573 where: short stacking energy: -125.341 Base-Backbone interact. energy: 0.401 local terms energy: -139.675742 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -418.716481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.716481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.823919 (E_RNA) where: Base-Base interactions energy: -272.071 where: short stacking energy: -108.499 Base-Backbone interact. energy: -2.978 local terms energy: -146.774949 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -409.510175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.510175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.609136 (E_RNA) where: Base-Base interactions energy: -278.092 where: short stacking energy: -131.675 Base-Backbone interact. energy: -1.440 local terms energy: -134.077655 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 4.099 (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: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -410.706820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.706820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.900070 (E_RNA) where: Base-Base interactions energy: -277.089 where: short stacking energy: -121.356 Base-Backbone interact. energy: -0.327 local terms energy: -136.484807 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -396.284536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.284536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.848002 (E_RNA) where: Base-Base interactions energy: -268.952 where: short stacking energy: -109.607 Base-Backbone interact. energy: -0.521 local terms energy: -130.375291 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -381.022172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.022172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.320758 (E_RNA) where: Base-Base interactions energy: -269.411 where: short stacking energy: -115.668 Base-Backbone interact. energy: 1.820 local terms energy: -116.730074 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -348.790714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.790714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.359003 (E_RNA) where: Base-Base interactions energy: -227.351 where: short stacking energy: -98.147 Base-Backbone interact. energy: -0.678 local terms energy: -121.330559 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -28.443 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -315.462155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.462155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.663226 (E_RNA) where: Base-Base interactions energy: -212.458 where: short stacking energy: -103.145 Base-Backbone interact. energy: -0.118 local terms energy: -104.087794 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -28.575 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -296.692571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.692571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.483095 (E_RNA) where: Base-Base interactions energy: -193.489 where: short stacking energy: -81.813 Base-Backbone interact. energy: -0.313 local terms energy: -103.680278 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -14.082 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -279.708392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.708392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.188810 (E_RNA) where: Base-Base interactions energy: -184.663 where: short stacking energy: -75.430 Base-Backbone interact. energy: -0.200 local terms energy: -97.325710 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -14.916 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -457.089187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.089187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.703922 (E_RNA) where: Base-Base interactions energy: -309.922 where: short stacking energy: -132.378 Base-Backbone interact. energy: 0.680 local terms energy: -148.461961 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -412.055610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.055610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.265953 (E_RNA) where: Base-Base interactions energy: -280.854 where: short stacking energy: -124.034 Base-Backbone interact. energy: -0.430 local terms energy: -138.981706 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 8.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -406.077148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.077148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.959857 (E_RNA) where: Base-Base interactions energy: -292.861 where: short stacking energy: -120.146 Base-Backbone interact. energy: -0.166 local terms energy: -116.932590 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -410.086862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.086862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.441471 (E_RNA) where: Base-Base interactions energy: -270.356 where: short stacking energy: -115.694 Base-Backbone interact. energy: -1.604 local terms energy: -140.481148 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -401.486483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.486483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.096193 (E_RNA) where: Base-Base interactions energy: -272.844 where: short stacking energy: -117.833 Base-Backbone interact. energy: -0.676 local terms energy: -131.576568 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -34.692 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: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -384.138324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.138324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.233729 (E_RNA) where: Base-Base interactions energy: -267.516 where: short stacking energy: -113.354 Base-Backbone interact. energy: -0.096 local terms energy: -119.622058 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 3.095 (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: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -353.125015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.125015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.650611 (E_RNA) where: Base-Base interactions energy: -237.586 where: short stacking energy: -92.360 Base-Backbone interact. energy: 0.314 local terms energy: -118.379238 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -23.487 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -326.981239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.981239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.955197 (E_RNA) where: Base-Base interactions energy: -213.801 where: short stacking energy: -93.948 Base-Backbone interact. energy: -0.521 local terms energy: -113.633389 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -24.417 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -300.373942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.373942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.959823 (E_RNA) where: Base-Base interactions energy: -198.729 where: short stacking energy: -85.599 Base-Backbone interact. energy: -0.326 local terms energy: -105.905345 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -22.932 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -294.010664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.010664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.268824 (E_RNA) where: Base-Base interactions energy: -189.849 where: short stacking energy: -89.102 Base-Backbone interact. energy: -0.797 local terms energy: -105.622408 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -426.882340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.882340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.246103 (E_RNA) where: Base-Base interactions energy: -290.389 where: short stacking energy: -120.710 Base-Backbone interact. energy: -1.602 local terms energy: -137.255242 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -430.872533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.872533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.999573 (E_RNA) where: Base-Base interactions energy: -287.950 where: short stacking energy: -117.813 Base-Backbone interact. energy: -0.154 local terms energy: -143.895764 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -409.328014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.328014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.002788 (E_RNA) where: Base-Base interactions energy: -277.162 where: short stacking energy: -118.405 Base-Backbone interact. energy: -0.205 local terms energy: -135.636227 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -394.031924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.031924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.074694 (E_RNA) where: Base-Base interactions energy: -267.600 where: short stacking energy: -117.383 Base-Backbone interact. energy: -1.490 local terms energy: -126.984624 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -412.769217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.769217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.788062 (E_RNA) where: Base-Base interactions energy: -287.521 where: short stacking energy: -120.789 Base-Backbone interact. energy: -1.025 local terms energy: -127.242521 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -371.699976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.699976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.171998 (E_RNA) where: Base-Base interactions energy: -258.591 where: short stacking energy: -114.523 Base-Backbone interact. energy: -1.472 local terms energy: -115.108361 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -29.886 Dist. restrs. and SS energy: 3.472 (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: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -349.164118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.164118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.906875 (E_RNA) where: Base-Base interactions energy: -234.305 where: short stacking energy: -99.419 Base-Backbone interact. energy: -0.984 local terms energy: -116.617140 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -25.318 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -327.885917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.885917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.246245 (E_RNA) where: Base-Base interactions energy: -205.650 where: short stacking energy: -91.590 Base-Backbone interact. energy: -0.913 local terms energy: -123.683008 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -316.441956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.441956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.819039 (E_RNA) where: Base-Base interactions energy: -220.229 where: short stacking energy: -95.900 Base-Backbone interact. energy: -0.238 local terms energy: -98.351593 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -24.627 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -291.220877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.220877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.277408 (E_RNA) where: Base-Base interactions energy: -189.005 where: short stacking energy: -79.335 Base-Backbone interact. energy: -1.887 local terms energy: -104.384838 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 4.057 (S_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: -433.452331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.452331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.509597 (E_RNA) where: Base-Base interactions energy: -296.805 where: short stacking energy: -125.909 Base-Backbone interact. energy: -0.765 local terms energy: -138.939630 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -417.497970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.497970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.405066 (E_RNA) where: Base-Base interactions energy: -290.221 where: short stacking energy: -103.668 Base-Backbone interact. energy: -1.547 local terms energy: -126.636818 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -28.812 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -411.052798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.052798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.365700 (E_RNA) where: Base-Base interactions energy: -284.880 where: short stacking energy: -117.995 Base-Backbone interact. energy: -0.096 local terms energy: -129.390073 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -428.048546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.048546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.139225 (E_RNA) where: Base-Base interactions energy: -290.069 where: short stacking energy: -127.779 Base-Backbone interact. energy: -0.035 local terms energy: -141.034490 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 3.091 (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: 301 Temperature: 1.100000 Total energy: -379.191156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.191156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.813602 (E_RNA) where: Base-Base interactions energy: -273.787 where: short stacking energy: -114.454 Base-Backbone interact. energy: -1.464 local terms energy: -107.563059 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -385.279845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.279845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.027449 (E_RNA) where: Base-Base interactions energy: -266.490 where: short stacking energy: -114.913 Base-Backbone interact. energy: -0.288 local terms energy: -122.249569 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -370.325786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.325786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.447580 (E_RNA) where: Base-Base interactions energy: -256.043 where: short stacking energy: -121.342 Base-Backbone interact. energy: -0.108 local terms energy: -117.296501 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -31.785 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -317.398116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.398116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.038827 (E_RNA) where: Base-Base interactions energy: -206.053 where: short stacking energy: -94.118 Base-Backbone interact. energy: -0.157 local terms energy: -113.828723 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -30.626 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -335.969833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.969833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.221135 (E_RNA) where: Base-Base interactions energy: -214.745 where: short stacking energy: -100.731 Base-Backbone interact. energy: -0.161 local terms energy: -121.315411 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -27.829 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: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -293.527809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.527809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.164088 (E_RNA) where: Base-Base interactions energy: -197.047 where: short stacking energy: -73.049 Base-Backbone interact. energy: -0.796 local terms energy: -97.321569 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -18.040 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -451.025921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.025921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.358240 (E_RNA) where: Base-Base interactions energy: -304.654 where: short stacking energy: -120.612 Base-Backbone interact. energy: -0.823 local terms energy: -145.881041 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -38.877 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: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -419.960730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.960730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.996767 (E_RNA) where: Base-Base interactions energy: -293.558 where: short stacking energy: -120.329 Base-Backbone interact. energy: 0.076 local terms energy: -129.515035 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -443.171116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.171116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.839692 (E_RNA) where: Base-Base interactions energy: -300.293 where: short stacking energy: -134.975 Base-Backbone interact. energy: -0.833 local terms energy: -145.713268 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -401.831198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.831198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.698053 (E_RNA) where: Base-Base interactions energy: -274.151 where: short stacking energy: -114.043 Base-Backbone interact. energy: 0.013 local terms energy: -131.559589 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -366.515785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.515785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.738655 (E_RNA) where: Base-Base interactions energy: -260.511 where: short stacking energy: -107.419 Base-Backbone interact. energy: -0.664 local terms energy: -108.563551 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -26.713 Dist. restrs. and SS energy: 3.223 (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: 302 Temperature: 1.150000 Total energy: -385.957479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.957479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.156077 (E_RNA) where: Base-Base interactions energy: -275.956 where: short stacking energy: -117.392 Base-Backbone interact. energy: -0.126 local terms energy: -113.073699 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -29.062 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -347.380020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.380020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.523047 (E_RNA) where: Base-Base interactions energy: -246.651 where: short stacking energy: -96.034 Base-Backbone interact. energy: -0.083 local terms energy: -103.788497 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -27.276 Dist. restrs. and SS energy: 3.143 (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: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -312.152369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.152369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.387279 (E_RNA) where: Base-Base interactions energy: -212.592 where: short stacking energy: -103.226 Base-Backbone interact. energy: -1.149 local terms energy: -102.646037 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -24.418 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -312.082720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.082720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.420404 (E_RNA) where: Base-Base interactions energy: -200.736 where: short stacking energy: -82.577 Base-Backbone interact. energy: 0.237 local terms energy: -112.921099 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -23.740 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -300.837418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.837418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.885750 (E_RNA) where: Base-Base interactions energy: -198.218 where: short stacking energy: -88.169 Base-Backbone interact. energy: -1.190 local terms energy: -107.477767 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -25.126 Dist. restrs. and SS energy: 6.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -448.004207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.004207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.042503 (E_RNA) where: Base-Base interactions energy: -309.222 where: short stacking energy: -118.942 Base-Backbone interact. energy: -0.654 local terms energy: -139.166285 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -432.517355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.517355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.007086 (E_RNA) where: Base-Base interactions energy: -292.945 where: short stacking energy: -121.883 Base-Backbone interact. energy: -2.363 local terms energy: -139.698607 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -422.836505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.836505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.861631 (E_RNA) where: Base-Base interactions energy: -279.368 where: short stacking energy: -120.803 Base-Backbone interact. energy: -0.946 local terms energy: -146.548357 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -399.634754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.634754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.028533 (E_RNA) where: Base-Base interactions energy: -274.468 where: short stacking energy: -119.631 Base-Backbone interact. energy: -1.057 local terms energy: -125.503519 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -384.948845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.948845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.413309 (E_RNA) where: Base-Base interactions energy: -259.376 where: short stacking energy: -105.591 Base-Backbone interact. energy: -0.681 local terms energy: -127.355566 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 2.464 (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: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -360.512390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.512390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.883108 (E_RNA) where: Base-Base interactions energy: -240.060 where: short stacking energy: -102.882 Base-Backbone interact. energy: -0.574 local terms energy: -120.249535 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -25.047 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: 303 Temperature: 1.200000 Total energy: -385.730226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.730226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.882689 (E_RNA) where: Base-Base interactions energy: -261.599 where: short stacking energy: -112.494 Base-Backbone interact. energy: -1.249 local terms energy: -127.035171 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 4.152 (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: 303 Temperature: 1.250000 Total energy: -344.162215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.162215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.892183 (E_RNA) where: Base-Base interactions energy: -230.478 where: short stacking energy: -107.954 Base-Backbone interact. energy: -0.088 local terms energy: -114.325753 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -28.174 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -295.891385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.891385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.304142 (E_RNA) where: Base-Base interactions energy: -204.188 where: short stacking energy: -96.093 Base-Backbone interact. energy: -1.397 local terms energy: -95.719206 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -19.316 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -285.009278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.009278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.363533 (E_RNA) where: Base-Base interactions energy: -185.270 where: short stacking energy: -85.810 Base-Backbone interact. energy: -0.903 local terms energy: -103.190476 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -24.834 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -437.665155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.665155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.680250 (E_RNA) where: Base-Base interactions energy: -299.269 where: short stacking energy: -125.390 Base-Backbone interact. energy: 0.249 local terms energy: -139.659987 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -419.438252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.438252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.513469 (E_RNA) where: Base-Base interactions energy: -283.429 where: short stacking energy: -120.775 Base-Backbone interact. energy: -2.024 local terms energy: -137.060066 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -410.496639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.496639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.024128 (E_RNA) where: Base-Base interactions energy: -273.037 where: short stacking energy: -120.549 Base-Backbone interact. energy: 1.740 local terms energy: -141.727265 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -404.615453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.615453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.689820 (E_RNA) where: Base-Base interactions energy: -280.531 where: short stacking energy: -108.053 Base-Backbone interact. energy: -0.522 local terms energy: -124.636482 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -31.111 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: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -368.274464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.274464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.487812 (E_RNA) where: Base-Base interactions energy: -246.911 where: short stacking energy: -108.550 Base-Backbone interact. energy: -0.470 local terms energy: -121.106851 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -32.880 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: 304 Temperature: 1.150000 Total energy: -387.694659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.694659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.538427 (E_RNA) where: Base-Base interactions energy: -269.249 where: short stacking energy: -107.262 Base-Backbone interact. energy: -1.736 local terms energy: -119.552830 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -374.833975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.833975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.668950 (E_RNA) where: Base-Base interactions energy: -254.046 where: short stacking energy: -98.238 Base-Backbone interact. energy: -0.686 local terms energy: -123.936967 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -329.401254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.401254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.734760 (E_RNA) where: Base-Base interactions energy: -219.735 where: short stacking energy: -96.676 Base-Backbone interact. energy: -1.084 local terms energy: -108.915330 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -29.064 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: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -307.916467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.916467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.158818 (E_RNA) where: Base-Base interactions energy: -199.068 where: short stacking energy: -86.909 Base-Backbone interact. energy: -0.562 local terms energy: -112.528516 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -285.344887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.344887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.988731 (E_RNA) where: Base-Base interactions energy: -186.123 where: short stacking energy: -78.432 Base-Backbone interact. energy: -0.420 local terms energy: -100.446023 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -16.405 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -441.265092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.265092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.093618 (E_RNA) where: Base-Base interactions energy: -306.740 where: short stacking energy: -134.163 Base-Backbone interact. energy: -0.424 local terms energy: -135.929488 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -430.505350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.505350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.334286 (E_RNA) where: Base-Base interactions energy: -291.233 where: short stacking energy: -130.137 Base-Backbone interact. energy: 0.962 local terms energy: -143.063678 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -422.810733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.810733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.042832 (E_RNA) where: Base-Base interactions energy: -295.065 where: short stacking energy: -127.443 Base-Backbone interact. energy: -0.354 local terms energy: -130.623460 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -367.918141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.918141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.582818 (E_RNA) where: Base-Base interactions energy: -235.258 where: short stacking energy: -108.227 Base-Backbone interact. energy: -1.177 local terms energy: -132.147826 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -33.025 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: 305 Temperature: 1.100000 Total energy: -388.910652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.910652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.418364 (E_RNA) where: Base-Base interactions energy: -266.882 where: short stacking energy: -103.222 Base-Backbone interact. energy: -0.158 local terms energy: -123.377944 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -31.480 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -386.654894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.654894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.070314 (E_RNA) where: Base-Base interactions energy: -265.191 where: short stacking energy: -110.326 Base-Backbone interact. energy: -1.685 local terms energy: -122.194326 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -33.563 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -364.813698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.813698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.604335 (E_RNA) where: Base-Base interactions energy: -249.604 where: short stacking energy: -109.809 Base-Backbone interact. energy: -0.286 local terms energy: -116.715091 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -32.421 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -289.221890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.221890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.712690 (E_RNA) where: Base-Base interactions energy: -190.928 where: short stacking energy: -91.122 Base-Backbone interact. energy: -0.263 local terms energy: -103.521359 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -308.111434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.111434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.252477 (E_RNA) where: Base-Base interactions energy: -201.116 where: short stacking energy: -89.741 Base-Backbone interact. energy: 2.067 local terms energy: -110.203554 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -27.168 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -286.178998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.178998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.536899 (E_RNA) where: Base-Base interactions energy: -186.119 where: short stacking energy: -79.881 Base-Backbone interact. energy: -0.776 local terms energy: -99.641910 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -22.330 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: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -449.697059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.697059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.338228 (E_RNA) where: Base-Base interactions energy: -307.737 where: short stacking energy: -123.906 Base-Backbone interact. energy: -1.441 local terms energy: -141.160705 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -423.020609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.020609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.688189 (E_RNA) where: Base-Base interactions energy: -289.725 where: short stacking energy: -120.827 Base-Backbone interact. energy: -0.040 local terms energy: -135.922973 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -418.296868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.296868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.686208 (E_RNA) where: Base-Base interactions energy: -290.663 where: short stacking energy: -122.263 Base-Backbone interact. energy: -0.462 local terms energy: -129.561008 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -369.881346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.881346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.490164 (E_RNA) where: Base-Base interactions energy: -244.295 where: short stacking energy: -117.817 Base-Backbone interact. energy: -0.285 local terms energy: -125.910569 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -405.661861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.661861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.327096 (E_RNA) where: Base-Base interactions energy: -285.524 where: short stacking energy: -119.988 Base-Backbone interact. energy: -0.315 local terms energy: -120.488157 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -395.927962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.927962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.327873 (E_RNA) where: Base-Base interactions energy: -272.504 where: short stacking energy: -110.042 Base-Backbone interact. energy: -0.722 local terms energy: -123.102202 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -30.914 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: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -368.513355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.513355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.652646 (E_RNA) where: Base-Base interactions energy: -246.019 where: short stacking energy: -101.513 Base-Backbone interact. energy: -1.534 local terms energy: -122.099532 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -28.490 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -325.579742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.579742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.997939 (E_RNA) where: Base-Base interactions energy: -205.903 where: short stacking energy: -101.476 Base-Backbone interact. energy: -0.398 local terms energy: -123.697413 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -28.219 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -288.617260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.617260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.651806 (E_RNA) where: Base-Base interactions energy: -193.770 where: short stacking energy: -87.742 Base-Backbone interact. energy: -0.077 local terms energy: -95.804805 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -22.674 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -287.544283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.544283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.239308 (E_RNA) where: Base-Base interactions energy: -192.872 where: short stacking energy: -77.360 Base-Backbone interact. energy: 0.052 local terms energy: -103.419800 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -20.024 Dist. restrs. and SS energy: 8.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -444.970686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.970686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.339894 (E_RNA) where: Base-Base interactions energy: -310.162 where: short stacking energy: -125.132 Base-Backbone interact. energy: -1.002 local terms energy: -134.175983 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -416.017617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.017617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.804568 (E_RNA) where: Base-Base interactions energy: -294.977 where: short stacking energy: -122.883 Base-Backbone interact. energy: 3.211 local terms energy: -127.039159 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -32.342 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -421.125379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.125379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.526665 (E_RNA) where: Base-Base interactions energy: -287.800 where: short stacking energy: -125.980 Base-Backbone interact. energy: -1.409 local terms energy: -135.317633 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -409.784329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.784329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.326543 (E_RNA) where: Base-Base interactions energy: -287.054 where: short stacking energy: -114.851 Base-Backbone interact. energy: -0.073 local terms energy: -124.199489 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -365.194305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.194305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.487209 (E_RNA) where: Base-Base interactions energy: -251.877 where: short stacking energy: -111.280 Base-Backbone interact. energy: -0.431 local terms energy: -113.180050 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -31.638 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: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -386.228335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.228335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.983347 (E_RNA) where: Base-Base interactions energy: -262.152 where: short stacking energy: -112.604 Base-Backbone interact. energy: -0.855 local terms energy: -126.976918 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -381.263295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.263295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.295690 (E_RNA) where: Base-Base interactions energy: -260.804 where: short stacking energy: -115.046 Base-Backbone interact. energy: -0.689 local terms energy: -122.802672 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -311.245683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.245683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.497058 (E_RNA) where: Base-Base interactions energy: -204.410 where: short stacking energy: -87.819 Base-Backbone interact. energy: -0.798 local terms energy: -106.289064 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -20.490 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: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -314.247225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.247225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.626245 (E_RNA) where: Base-Base interactions energy: -207.924 where: short stacking energy: -89.981 Base-Backbone interact. energy: -1.222 local terms energy: -107.480497 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -24.795 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -305.376701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.376701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.505465 (E_RNA) where: Base-Base interactions energy: -207.942 where: short stacking energy: -87.119 Base-Backbone interact. energy: -0.950 local terms energy: -99.613123 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -26.492 Dist. restrs. and SS energy: 3.129 (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: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -459.453858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.453858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.678651 (E_RNA) where: Base-Base interactions energy: -314.982 where: short stacking energy: -132.688 Base-Backbone interact. energy: -0.921 local terms energy: -144.775952 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -417.369119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.369119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.726874 (E_RNA) where: Base-Base interactions energy: -286.591 where: short stacking energy: -120.765 Base-Backbone interact. energy: 3.012 local terms energy: -137.147843 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -419.774195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.774195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.966767 (E_RNA) where: Base-Base interactions energy: -283.683 where: short stacking energy: -130.086 Base-Backbone interact. energy: -0.488 local terms energy: -138.795953 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 3.193 (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: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -423.769744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.769744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.754624 (E_RNA) where: Base-Base interactions energy: -294.453 where: short stacking energy: -126.959 Base-Backbone interact. energy: -0.604 local terms energy: -129.697355 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -402.542622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.542622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.536845 (E_RNA) where: Base-Base interactions energy: -265.943 where: short stacking energy: -107.520 Base-Backbone interact. energy: -1.908 local terms energy: -137.686458 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 2.994 (S_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: 308 Temperature: 1.150000 Total energy: -356.648066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.648066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.472066 (E_RNA) where: Base-Base interactions energy: -238.013 where: short stacking energy: -105.551 Base-Backbone interact. energy: -2.224 local terms energy: -117.235519 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -28.081 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -379.813657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.813657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.088561 (E_RNA) where: Base-Base interactions energy: -262.819 where: short stacking energy: -112.577 Base-Backbone interact. energy: -0.163 local terms energy: -117.107218 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -33.573 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: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -329.300108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.300108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.730209 (E_RNA) where: Base-Base interactions energy: -222.155 where: short stacking energy: -100.575 Base-Backbone interact. energy: -0.033 local terms energy: -107.542347 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -24.656 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: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -312.144819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.144819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.437924 (E_RNA) where: Base-Base interactions energy: -200.572 where: short stacking energy: -86.042 Base-Backbone interact. energy: -0.623 local terms energy: -111.243018 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -21.857 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: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -271.973724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.973724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.952108 (E_RNA) where: Base-Base interactions energy: -183.422 where: short stacking energy: -79.085 Base-Backbone interact. energy: -1.541 local terms energy: -88.989268 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -13.918 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -461.721415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.721415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.251910 (E_RNA) where: Base-Base interactions energy: -316.785 where: short stacking energy: -129.903 Base-Backbone interact. energy: -0.446 local terms energy: -145.020793 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -38.588 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: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -421.633298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.633298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.551091 (E_RNA) where: Base-Base interactions energy: -284.040 where: short stacking energy: -128.576 Base-Backbone interact. energy: -0.719 local terms energy: -139.792137 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -407.076188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.076188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.962301 (E_RNA) where: Base-Base interactions energy: -275.082 where: short stacking energy: -120.254 Base-Backbone interact. energy: -0.083 local terms energy: -134.797451 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -410.295536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.295536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.166857 (E_RNA) where: Base-Base interactions energy: -271.289 where: short stacking energy: -114.480 Base-Backbone interact. energy: -1.514 local terms energy: -140.364362 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -387.161184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.161184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.182198 (E_RNA) where: Base-Base interactions energy: -255.426 where: short stacking energy: -108.869 Base-Backbone interact. energy: 0.701 local terms energy: -133.457315 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -389.147907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.147907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.550858 (E_RNA) where: Base-Base interactions energy: -266.442 where: short stacking energy: -113.510 Base-Backbone interact. energy: 0.539 local terms energy: -123.648335 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -31.271 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -355.142118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.142118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.130706 (E_RNA) where: Base-Base interactions energy: -247.618 where: short stacking energy: -101.745 Base-Backbone interact. energy: -0.411 local terms energy: -110.101414 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -320.275080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.275080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.112512 (E_RNA) where: Base-Base interactions energy: -197.970 where: short stacking energy: -95.035 Base-Backbone interact. energy: 0.190 local terms energy: -123.332285 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -26.444 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: 309 Temperature: 1.300000 Total energy: -324.917644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.917644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.434369 (E_RNA) where: Base-Base interactions energy: -220.092 where: short stacking energy: -95.356 Base-Backbone interact. energy: 0.517 local terms energy: -106.859959 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -295.666712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.666712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.810404 (E_RNA) where: Base-Base interactions energy: -192.035 where: short stacking energy: -83.091 Base-Backbone interact. energy: -0.615 local terms energy: -106.160621 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -445.693643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.693643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.575867 (E_RNA) where: Base-Base interactions energy: -306.486 where: short stacking energy: -117.646 Base-Backbone interact. energy: -1.797 local terms energy: -138.292783 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -428.095906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.095906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.877283 (E_RNA) where: Base-Base interactions energy: -292.941 where: short stacking energy: -128.529 Base-Backbone interact. energy: -0.746 local terms energy: -137.189922 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -422.874525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.874525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.743184 (E_RNA) where: Base-Base interactions energy: -287.259 where: short stacking energy: -122.223 Base-Backbone interact. energy: -0.014 local terms energy: -138.469766 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -411.707508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.707508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.293951 (E_RNA) where: Base-Base interactions energy: -271.091 where: short stacking energy: -115.512 Base-Backbone interact. energy: -0.598 local terms energy: -143.605011 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -395.364447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.364447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.120671 (E_RNA) where: Base-Base interactions energy: -268.355 where: short stacking energy: -112.873 Base-Backbone interact. energy: -0.581 local terms energy: -130.184153 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -34.266 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -380.008738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.008738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.632681 (E_RNA) where: Base-Base interactions energy: -262.027 where: short stacking energy: -106.779 Base-Backbone interact. energy: -0.235 local terms energy: -121.371000 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -376.667678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.667678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.456876 (E_RNA) where: Base-Base interactions energy: -263.310 where: short stacking energy: -105.550 Base-Backbone interact. energy: -0.217 local terms energy: -116.930196 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -24.873 Dist. restrs. and SS energy: 3.789 (S_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: 310 Temperature: 1.250000 Total energy: -310.999700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.999700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.118262 (E_RNA) where: Base-Base interactions energy: -200.266 where: short stacking energy: -82.979 Base-Backbone interact. energy: -0.942 local terms energy: -110.910808 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -22.018 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -308.041162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.041162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.305309 (E_RNA) where: Base-Base interactions energy: -204.975 where: short stacking energy: -91.095 Base-Backbone interact. energy: 0.977 local terms energy: -105.307388 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -286.075955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.075955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.160463 (E_RNA) where: Base-Base interactions energy: -180.341 where: short stacking energy: -75.759 Base-Backbone interact. energy: 0.967 local terms energy: -109.786960 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -17.167 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -450.530177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.530177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.536417 (E_RNA) where: Base-Base interactions energy: -307.390 where: short stacking energy: -124.163 Base-Backbone interact. energy: -0.655 local terms energy: -143.492181 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -422.633594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.633594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.497513 (E_RNA) where: Base-Base interactions energy: -288.691 where: short stacking energy: -116.089 Base-Backbone interact. energy: -2.117 local terms energy: -135.689703 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -405.763670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.763670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.008017 (E_RNA) where: Base-Base interactions energy: -269.575 where: short stacking energy: -117.517 Base-Backbone interact. energy: -0.809 local terms energy: -139.623532 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -404.279286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.279286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.891628 (E_RNA) where: Base-Base interactions energy: -280.237 where: short stacking energy: -121.685 Base-Backbone interact. energy: -2.414 local terms energy: -125.240657 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -397.262349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.262349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.356697 (E_RNA) where: Base-Base interactions energy: -271.915 where: short stacking energy: -117.563 Base-Backbone interact. energy: -0.039 local terms energy: -128.403124 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -29.669 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -373.704470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.704470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.246714 (E_RNA) where: Base-Base interactions energy: -263.328 where: short stacking energy: -98.371 Base-Backbone interact. energy: -1.869 local terms energy: -112.049419 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -381.261920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.261920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.601594 (E_RNA) where: Base-Base interactions energy: -255.240 where: short stacking energy: -113.253 Base-Backbone interact. energy: -1.082 local terms energy: -128.279573 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -363.107614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.107614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.991921 (E_RNA) where: Base-Base interactions energy: -246.599 where: short stacking energy: -105.497 Base-Backbone interact. energy: -0.910 local terms energy: -117.483264 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -29.142 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -308.804074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.804074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.914873 (E_RNA) where: Base-Base interactions energy: -195.081 where: short stacking energy: -99.493 Base-Backbone interact. energy: -0.430 local terms energy: -116.403553 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -23.700 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -288.355040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.355040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.857925 (E_RNA) where: Base-Base interactions energy: -193.247 where: short stacking energy: -75.683 Base-Backbone interact. energy: -0.430 local terms energy: -96.181414 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -18.213 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: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -454.902188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.902188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.593047 (E_RNA) where: Base-Base interactions energy: -316.630 where: short stacking energy: -129.074 Base-Backbone interact. energy: -0.796 local terms energy: -138.167606 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -36.263 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: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -423.395419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.395419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.841433 (E_RNA) where: Base-Base interactions energy: -291.990 where: short stacking energy: -141.932 Base-Backbone interact. energy: -0.117 local terms energy: -134.734277 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -409.880166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.880166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.330718 (E_RNA) where: Base-Base interactions energy: -277.184 where: short stacking energy: -118.828 Base-Backbone interact. energy: -1.011 local terms energy: -135.135550 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -402.873281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.873281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.212296 (E_RNA) where: Base-Base interactions energy: -281.222 where: short stacking energy: -118.427 Base-Backbone interact. energy: -0.229 local terms energy: -123.761431 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -369.132956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.132956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.534419 (E_RNA) where: Base-Base interactions energy: -247.595 where: short stacking energy: -108.531 Base-Backbone interact. energy: -0.097 local terms energy: -122.842327 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -27.330 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -395.122101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.122101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.151151 (E_RNA) where: Base-Base interactions energy: -276.526 where: short stacking energy: -120.646 Base-Backbone interact. energy: -0.524 local terms energy: -122.101179 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -362.818917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.818917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.466358 (E_RNA) where: Base-Base interactions energy: -249.810 where: short stacking energy: -103.465 Base-Backbone interact. energy: -0.185 local terms energy: -116.471033 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -368.143642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.143642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.062772 (E_RNA) where: Base-Base interactions energy: -249.354 where: short stacking energy: -96.954 Base-Backbone interact. energy: -0.303 local terms energy: -119.405690 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -24.786 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: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -319.546274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.546274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.436802 (E_RNA) where: Base-Base interactions energy: -216.193 where: short stacking energy: -102.881 Base-Backbone interact. energy: 0.529 local terms energy: -104.773226 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -26.954 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -311.255388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.255388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.631631 (E_RNA) where: Base-Base interactions energy: -210.387 where: short stacking energy: -98.298 Base-Backbone interact. energy: -0.122 local terms energy: -102.123269 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -22.634 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: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -456.598956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.598956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.603437 (E_RNA) where: Base-Base interactions energy: -319.687 where: short stacking energy: -117.595 Base-Backbone interact. energy: -0.100 local terms energy: -137.816654 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -434.243782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.243782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.286025 (E_RNA) where: Base-Base interactions energy: -300.027 where: short stacking energy: -129.497 Base-Backbone interact. energy: -0.640 local terms energy: -136.618875 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 3.042 (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: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -415.846496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.846496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.068229 (E_RNA) where: Base-Base interactions energy: -286.954 where: short stacking energy: -128.080 Base-Backbone interact. energy: -0.304 local terms energy: -131.809890 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 3.222 (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: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -399.199695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.199695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.764612 (E_RNA) where: Base-Base interactions energy: -268.551 where: short stacking energy: -105.640 Base-Backbone interact. energy: -0.646 local terms energy: -134.568421 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 4.565 (S_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: 313 Temperature: 1.100000 Total energy: -389.618498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.618498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.772130 (E_RNA) where: Base-Base interactions energy: -272.123 where: short stacking energy: -104.127 Base-Backbone interact. energy: 1.245 local terms energy: -119.894019 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -30.259 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -381.925723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.925723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.167904 (E_RNA) where: Base-Base interactions energy: -270.026 where: short stacking energy: -108.248 Base-Backbone interact. energy: -1.580 local terms energy: -113.561533 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -28.711 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -362.938623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.938623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.319952 (E_RNA) where: Base-Base interactions energy: -250.664 where: short stacking energy: -104.434 Base-Backbone interact. energy: -0.165 local terms energy: -115.490388 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -376.255669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.255669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.532855 (E_RNA) where: Base-Base interactions energy: -261.377 where: short stacking energy: -120.384 Base-Backbone interact. energy: -0.085 local terms energy: -118.071251 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -319.537912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.537912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.210002 (E_RNA) where: Base-Base interactions energy: -212.853 where: short stacking energy: -102.967 Base-Backbone interact. energy: 1.610 local terms energy: -111.966571 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -32.159 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -306.315918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.315918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.227032 (E_RNA) where: Base-Base interactions energy: -203.469 where: short stacking energy: -100.710 Base-Backbone interact. energy: -0.157 local terms energy: -103.600243 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -30.760 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -452.251306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.251306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.065824 (E_RNA) where: Base-Base interactions energy: -314.316 where: short stacking energy: -121.462 Base-Backbone interact. energy: 2.779 local terms energy: -141.528782 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -36.864 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: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -430.700660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.700660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.187297 (E_RNA) where: Base-Base interactions energy: -295.123 where: short stacking energy: -130.371 Base-Backbone interact. energy: -0.012 local terms energy: -139.053100 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -406.846190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.846190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.819790 (E_RNA) where: Base-Base interactions energy: -281.462 where: short stacking energy: -127.664 Base-Backbone interact. energy: -0.256 local terms energy: -129.101182 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 3.974 (S_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: 314 Temperature: 1.050000 Total energy: -404.234455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.234455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.864438 (E_RNA) where: Base-Base interactions energy: -269.046 where: short stacking energy: -114.754 Base-Backbone interact. energy: -0.354 local terms energy: -137.463945 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -395.319858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.319858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.057669 (E_RNA) where: Base-Base interactions energy: -275.086 where: short stacking energy: -122.168 Base-Backbone interact. energy: -0.761 local terms energy: -123.210820 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -32.001 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: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -387.679031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.679031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.959563 (E_RNA) where: Base-Base interactions energy: -271.790 where: short stacking energy: -117.502 Base-Backbone interact. energy: -0.060 local terms energy: -117.109135 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -369.969944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.969944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.921928 (E_RNA) where: Base-Base interactions energy: -258.525 where: short stacking energy: -111.134 Base-Backbone interact. energy: -0.062 local terms energy: -115.335341 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -27.302 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -367.793276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.793276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.704497 (E_RNA) where: Base-Base interactions energy: -254.575 where: short stacking energy: -116.145 Base-Backbone interact. energy: 0.456 local terms energy: -114.584966 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -28.678 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: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -324.258409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.258409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.714061 (E_RNA) where: Base-Base interactions energy: -210.871 where: short stacking energy: -94.161 Base-Backbone interact. energy: -0.418 local terms energy: -113.425125 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -35.851 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: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -281.347933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.347933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.935745 (E_RNA) where: Base-Base interactions energy: -192.237 where: short stacking energy: -89.376 Base-Backbone interact. energy: -0.380 local terms energy: -94.318876 where: bonds (distance) C4'-P energy: -11.925 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -23.531 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -448.059326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.059326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.596432 (E_RNA) where: Base-Base interactions energy: -315.442 where: short stacking energy: -120.361 Base-Backbone interact. energy: -0.567 local terms energy: -132.587058 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -33.669 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: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -410.947076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.947076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.571335 (E_RNA) where: Base-Base interactions energy: -276.465 where: short stacking energy: -125.767 Base-Backbone interact. energy: -0.120 local terms energy: -137.986891 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -415.643125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.643125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.946203 (E_RNA) where: Base-Base interactions energy: -280.298 where: short stacking energy: -117.368 Base-Backbone interact. energy: -0.105 local terms energy: -138.543417 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -33.739 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -397.489203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.489203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.550879 (E_RNA) where: Base-Base interactions energy: -272.458 where: short stacking energy: -122.123 Base-Backbone interact. energy: -1.917 local terms energy: -127.176064 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 4.062 (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: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -395.176732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.176732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.110191 (E_RNA) where: Base-Base interactions energy: -265.095 where: short stacking energy: -113.597 Base-Backbone interact. energy: -0.225 local terms energy: -132.790163 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -381.747452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.747452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.956643 (E_RNA) where: Base-Base interactions energy: -265.228 where: short stacking energy: -104.567 Base-Backbone interact. energy: -0.435 local terms energy: -119.293926 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -30.842 Dist. restrs. and SS energy: 3.209 (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: 315 Temperature: 1.200000 Total energy: -377.879666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.879666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.059124 (E_RNA) where: Base-Base interactions energy: -267.167 where: short stacking energy: -114.067 Base-Backbone interact. energy: -1.900 local terms energy: -112.992018 where: bonds (distance) C4'-P energy: -10.300 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -32.776 Dist. restrs. and SS energy: 4.179 (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: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -355.884969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.884969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.565215 (E_RNA) where: Base-Base interactions energy: -252.881 where: short stacking energy: -111.889 Base-Backbone interact. energy: 0.592 local terms energy: -106.276910 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -304.179282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.179282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.357786 (E_RNA) where: Base-Base interactions energy: -197.682 where: short stacking energy: -98.240 Base-Backbone interact. energy: -0.377 local terms energy: -112.298971 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: 6.179 (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: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -288.654839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.654839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.135511 (E_RNA) where: Base-Base interactions energy: -198.150 where: short stacking energy: -87.738 Base-Backbone interact. energy: -0.620 local terms energy: -90.365303 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -17.681 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: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -442.920963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.920963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.738337 (E_RNA) where: Base-Base interactions energy: -304.103 where: short stacking energy: -120.934 Base-Backbone interact. energy: -1.724 local terms energy: -137.911230 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -420.242542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.242542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.638011 (E_RNA) where: Base-Base interactions energy: -280.707 where: short stacking energy: -116.894 Base-Backbone interact. energy: -0.302 local terms energy: -141.629046 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -423.979311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.979311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.010850 (E_RNA) where: Base-Base interactions energy: -295.836 where: short stacking energy: -119.730 Base-Backbone interact. energy: -1.162 local terms energy: -130.013607 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -401.490251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.490251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.298599 (E_RNA) where: Base-Base interactions energy: -274.693 where: short stacking energy: -101.107 Base-Backbone interact. energy: -1.226 local terms energy: -129.379860 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -29.545 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -384.859940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.859940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.506449 (E_RNA) where: Base-Base interactions energy: -272.686 where: short stacking energy: -113.104 Base-Backbone interact. energy: -1.522 local terms energy: -114.298040 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -382.703321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.703321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.508135 (E_RNA) where: Base-Base interactions energy: -264.762 where: short stacking energy: -112.868 Base-Backbone interact. energy: 1.011 local terms energy: -122.757531 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 3.805 (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: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -350.233391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.233391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.630354 (E_RNA) where: Base-Base interactions energy: -233.900 where: short stacking energy: -96.451 Base-Backbone interact. energy: -0.328 local terms energy: -119.402370 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -29.013 Dist. restrs. and SS energy: 3.397 (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: 316 Temperature: 1.250000 Total energy: -372.969743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.969743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.227400 (E_RNA) where: Base-Base interactions energy: -255.095 where: short stacking energy: -101.043 Base-Backbone interact. energy: -0.815 local terms energy: -120.317123 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -324.847697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.847697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.349758 (E_RNA) where: Base-Base interactions energy: -206.022 where: short stacking energy: -95.120 Base-Backbone interact. energy: -0.278 local terms energy: -119.049977 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -21.227 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: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -285.791920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.791920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.091653 (E_RNA) where: Base-Base interactions energy: -181.110 where: short stacking energy: -86.249 Base-Backbone interact. energy: -0.232 local terms energy: -110.750201 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -19.276 Dist. restrs. and SS energy: 6.300 (S_DIST_RNA) chem. 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: -450.806590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.806590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.051326 (E_RNA) where: Base-Base interactions energy: -311.615 where: short stacking energy: -120.279 Base-Backbone interact. energy: 1.539 local terms energy: -142.975482 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -414.074894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.074894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.138999 (E_RNA) where: Base-Base interactions energy: -285.161 where: short stacking energy: -116.856 Base-Backbone interact. energy: -0.181 local terms energy: -131.796896 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -417.733918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.733918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.441283 (E_RNA) where: Base-Base interactions energy: -274.646 where: short stacking energy: -113.471 Base-Backbone interact. energy: -1.760 local terms energy: -144.035994 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -401.345403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.345403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.642534 (E_RNA) where: Base-Base interactions energy: -270.317 where: short stacking energy: -119.435 Base-Backbone interact. energy: -0.032 local terms energy: -133.293396 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -33.205 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -394.558549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.558549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.461917 (E_RNA) where: Base-Base interactions energy: -267.097 where: short stacking energy: -116.323 Base-Backbone interact. energy: -0.130 local terms energy: -130.234754 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -367.839090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.839090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.044025 (E_RNA) where: Base-Base interactions energy: -251.622 where: short stacking energy: -101.524 Base-Backbone interact. energy: -0.487 local terms energy: -116.934485 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -382.965837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.965837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.706489 (E_RNA) where: Base-Base interactions energy: -271.499 where: short stacking energy: -120.008 Base-Backbone interact. energy: 0.403 local terms energy: -116.610450 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -374.301907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.301907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.507604 (E_RNA) where: Base-Base interactions energy: -254.678 where: short stacking energy: -99.660 Base-Backbone interact. energy: -1.053 local terms energy: -122.776272 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -316.795110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.795110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.993887 (E_RNA) where: Base-Base interactions energy: -202.759 where: short stacking energy: -84.976 Base-Backbone interact. energy: -0.982 local terms energy: -113.252226 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -23.133 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: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -314.837961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.837961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.756123 (E_RNA) where: Base-Base interactions energy: -210.809 where: short stacking energy: -91.452 Base-Backbone interact. energy: -0.296 local terms energy: -104.650751 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -28.106 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -431.215972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.215972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.203804 (E_RNA) where: Base-Base interactions energy: -298.835 where: short stacking energy: -129.951 Base-Backbone interact. energy: -2.985 local terms energy: -132.383255 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -33.534 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -429.239761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.239761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.188047 (E_RNA) where: Base-Base interactions energy: -294.713 where: short stacking energy: -121.499 Base-Backbone interact. energy: 0.324 local terms energy: -135.798916 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -413.049510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.049510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.765060 (E_RNA) where: Base-Base interactions energy: -296.790 where: short stacking energy: -113.584 Base-Backbone interact. energy: -0.142 local terms energy: -116.832333 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -32.846 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: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -406.255672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.255672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.737923 (E_RNA) where: Base-Base interactions energy: -287.727 where: short stacking energy: -118.401 Base-Backbone interact. energy: -0.989 local terms energy: -121.022552 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -394.340424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.340424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.596755 (E_RNA) where: Base-Base interactions energy: -272.679 where: short stacking energy: -121.007 Base-Backbone interact. energy: -0.013 local terms energy: -124.905043 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -30.630 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -371.738785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.738785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.873465 (E_RNA) where: Base-Base interactions energy: -264.379 where: short stacking energy: -109.954 Base-Backbone interact. energy: 0.734 local terms energy: -110.228433 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -28.899 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: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -401.120075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.120075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.292026 (E_RNA) where: Base-Base interactions energy: -274.733 where: short stacking energy: -109.012 Base-Backbone interact. energy: -0.773 local terms energy: -128.785788 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 3.172 (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: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -361.093306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.093306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.396991 (E_RNA) where: Base-Base interactions energy: -254.159 where: short stacking energy: -103.245 Base-Backbone interact. energy: -0.004 local terms energy: -110.234159 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -28.443 Dist. restrs. and SS energy: 3.304 (S_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: 318 Temperature: 1.300000 Total energy: -304.494650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.494650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.942405 (E_RNA) where: Base-Base interactions energy: -201.017 where: short stacking energy: -99.017 Base-Backbone interact. energy: -0.657 local terms energy: -108.268859 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -19.759 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -308.672041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.672041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.129351 (E_RNA) where: Base-Base interactions energy: -195.986 where: short stacking energy: -78.577 Base-Backbone interact. energy: -0.432 local terms energy: -112.710568 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -30.980 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -441.257242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.257242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.562833 (E_RNA) where: Base-Base interactions energy: -300.860 where: short stacking energy: -125.489 Base-Backbone interact. energy: -1.286 local terms energy: -142.416394 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -449.182812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.182812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.854308 (E_RNA) where: Base-Base interactions energy: -311.682 where: short stacking energy: -130.411 Base-Backbone interact. energy: 0.083 local terms energy: -139.254732 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -410.395143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.395143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.339977 (E_RNA) where: Base-Base interactions energy: -274.820 where: short stacking energy: -118.931 Base-Backbone interact. energy: -0.314 local terms energy: -136.205979 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -408.539009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.539009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.429498 (E_RNA) where: Base-Base interactions energy: -290.581 where: short stacking energy: -104.738 Base-Backbone interact. energy: -0.242 local terms energy: -120.606744 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -396.226644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.226644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.753536 (E_RNA) where: Base-Base interactions energy: -263.566 where: short stacking energy: -126.497 Base-Backbone interact. energy: -0.643 local terms energy: -132.545259 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -414.266665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.266665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.771325 (E_RNA) where: Base-Base interactions energy: -291.980 where: short stacking energy: -114.100 Base-Backbone interact. energy: -0.441 local terms energy: -124.349854 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -379.951913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.951913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.676511 (E_RNA) where: Base-Base interactions energy: -252.504 where: short stacking energy: -108.634 Base-Backbone interact. energy: -0.881 local terms energy: -127.291370 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -306.600327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.600327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.408646 (E_RNA) where: Base-Base interactions energy: -186.496 where: short stacking energy: -88.291 Base-Backbone interact. energy: 0.054 local terms energy: -120.966583 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -19.639 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: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -314.253843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.253843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.732573 (E_RNA) where: Base-Base interactions energy: -221.073 where: short stacking energy: -95.957 Base-Backbone interact. energy: -0.648 local terms energy: -97.011263 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 4.479 (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: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -298.873093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.873093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.359247 (E_RNA) where: Base-Base interactions energy: -202.562 where: short stacking energy: -94.438 Base-Backbone interact. energy: -0.151 local terms energy: -98.646722 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -19.606 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -432.005034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.005034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.261584 (E_RNA) where: Base-Base interactions energy: -292.730 where: short stacking energy: -122.798 Base-Backbone interact. energy: -1.965 local terms energy: -139.566655 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 2.257 (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: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -459.040266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.040266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.629357 (E_RNA) where: Base-Base interactions energy: -312.947 where: short stacking energy: -124.429 Base-Backbone interact. energy: -0.644 local terms energy: -146.038718 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -408.502434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.502434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.736817 (E_RNA) where: Base-Base interactions energy: -273.222 where: short stacking energy: -111.618 Base-Backbone interact. energy: -0.213 local terms energy: -136.301365 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -400.490368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.490368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.670137 (E_RNA) where: Base-Base interactions energy: -266.868 where: short stacking energy: -118.738 Base-Backbone interact. energy: -0.854 local terms energy: -133.947588 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -411.106560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.106560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.366354 (E_RNA) where: Base-Base interactions energy: -288.931 where: short stacking energy: -118.774 Base-Backbone interact. energy: -0.611 local terms energy: -124.824648 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -32.380 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -384.774224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.774224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.307303 (E_RNA) where: Base-Base interactions energy: -272.506 where: short stacking energy: -110.533 Base-Backbone interact. energy: -0.325 local terms energy: -114.476510 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -29.811 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -362.612605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.612605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.992619 (E_RNA) where: Base-Base interactions energy: -254.840 where: short stacking energy: -95.231 Base-Backbone interact. energy: -0.216 local terms energy: -108.936598 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -307.171296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.171296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.555286 (E_RNA) where: Base-Base interactions energy: -219.589 where: short stacking energy: -80.375 Base-Backbone interact. energy: -0.444 local terms energy: -87.522773 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -22.608 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: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -306.361788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.361788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.706819 (E_RNA) where: Base-Base interactions energy: -194.927 where: short stacking energy: -83.979 Base-Backbone interact. energy: -0.071 local terms energy: -113.709583 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -23.273 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -293.340788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.340788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.496738 (E_RNA) where: Base-Base interactions energy: -201.027 where: short stacking energy: -86.486 Base-Backbone interact. energy: 0.373 local terms energy: -93.842431 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -16.849 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -429.253687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.253687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.338227 (E_RNA) where: Base-Base interactions energy: -290.306 where: short stacking energy: -126.217 Base-Backbone interact. energy: -1.228 local terms energy: -138.804781 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -442.884697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.884697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.574081 (E_RNA) where: Base-Base interactions energy: -305.985 where: short stacking energy: -120.513 Base-Backbone interact. energy: -0.312 local terms energy: -137.276722 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -33.279 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: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -412.855103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.855103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.169233 (E_RNA) where: Base-Base interactions energy: -285.488 where: short stacking energy: -129.938 Base-Backbone interact. energy: -0.500 local terms energy: -130.181131 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -405.731517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.731517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.743398 (E_RNA) where: Base-Base interactions energy: -274.695 where: short stacking energy: -125.147 Base-Backbone interact. energy: -0.595 local terms energy: -133.453070 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -387.412207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.412207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.822360 (E_RNA) where: Base-Base interactions energy: -264.856 where: short stacking energy: -112.461 Base-Backbone interact. energy: -0.563 local terms energy: -123.403645 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -31.170 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -393.690975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.690975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.414706 (E_RNA) where: Base-Base interactions energy: -258.841 where: short stacking energy: -111.483 Base-Backbone interact. energy: -1.380 local terms energy: -138.193715 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -375.622669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.622669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.795109 (E_RNA) where: Base-Base interactions energy: -261.583 where: short stacking energy: -115.161 Base-Backbone interact. energy: -2.162 local terms energy: -114.049375 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -31.788 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: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -332.916022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.916022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.590682 (E_RNA) where: Base-Base interactions energy: -222.715 where: short stacking energy: -104.405 Base-Backbone interact. energy: -0.791 local terms energy: -110.084488 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -20.279 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -316.089140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.089140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.017593 (E_RNA) where: Base-Base interactions energy: -213.411 where: short stacking energy: -100.650 Base-Backbone interact. energy: -0.362 local terms energy: -104.245065 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -25.004 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -302.535951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.535951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.798053 (E_RNA) where: Base-Base interactions energy: -195.532 where: short stacking energy: -80.512 Base-Backbone interact. energy: -0.072 local terms energy: -109.193767 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -20.731 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -427.426606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.426606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.337894 (E_RNA) where: Base-Base interactions energy: -293.022 where: short stacking energy: -119.075 Base-Backbone interact. energy: -0.430 local terms energy: -134.885494 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -32.757 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: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -436.634523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.634523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.561627 (E_RNA) where: Base-Base interactions energy: -307.545 where: short stacking energy: -121.166 Base-Backbone interact. energy: -0.115 local terms energy: -129.901706 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -418.529337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.529337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.105425 (E_RNA) where: Base-Base interactions energy: -298.244 where: short stacking energy: -123.208 Base-Backbone interact. energy: -0.570 local terms energy: -123.291692 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -408.334749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.334749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.514975 (E_RNA) where: Base-Base interactions energy: -277.726 where: short stacking energy: -112.820 Base-Backbone interact. energy: -1.110 local terms energy: -129.678360 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -27.557 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: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -402.314040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.314040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.161774 (E_RNA) where: Base-Base interactions energy: -266.986 where: short stacking energy: -116.680 Base-Backbone interact. energy: -1.088 local terms energy: -138.087570 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -392.660211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.660211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.591758 (E_RNA) where: Base-Base interactions energy: -268.805 where: short stacking energy: -120.710 Base-Backbone interact. energy: -0.151 local terms energy: -127.635275 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -370.866641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.866641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.369811 (E_RNA) where: Base-Base interactions energy: -248.362 where: short stacking energy: -103.220 Base-Backbone interact. energy: -0.636 local terms energy: -126.372323 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -326.308632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.308632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.807951 (E_RNA) where: Base-Base interactions energy: -212.958 where: short stacking energy: -95.506 Base-Backbone interact. energy: -1.260 local terms energy: -117.589841 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -28.920 Dist. restrs. and SS energy: 5.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -302.304408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.304408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.708166 (E_RNA) where: Base-Base interactions energy: -196.065 where: short stacking energy: -90.828 Base-Backbone interact. energy: -0.738 local terms energy: -106.904962 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -24.724 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -307.962459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.962459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.467902 (E_RNA) where: Base-Base interactions energy: -200.396 where: short stacking energy: -76.961 Base-Backbone interact. energy: 0.777 local terms energy: -108.848566 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -25.171 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: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -429.001653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.001653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.891224 (E_RNA) where: Base-Base interactions energy: -298.671 where: short stacking energy: -110.290 Base-Backbone interact. energy: -0.275 local terms energy: -131.946134 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -29.097 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -426.287773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.287773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.182366 (E_RNA) where: Base-Base interactions energy: -287.956 where: short stacking energy: -119.555 Base-Backbone interact. energy: -0.532 local terms energy: -138.694155 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -411.614325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.614325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.661959 (E_RNA) where: Base-Base interactions energy: -281.338 where: short stacking energy: -115.683 Base-Backbone interact. energy: -1.703 local terms energy: -132.621329 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -398.822326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.822326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.323471 (E_RNA) where: Base-Base interactions energy: -268.784 where: short stacking energy: -116.304 Base-Backbone interact. energy: -0.448 local terms energy: -130.091716 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -33.213 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: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -391.911057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.911057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.688549 (E_RNA) where: Base-Base interactions energy: -269.842 where: short stacking energy: -114.719 Base-Backbone interact. energy: -0.358 local terms energy: -125.489121 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -382.324019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.324019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.485304 (E_RNA) where: Base-Base interactions energy: -251.503 where: short stacking energy: -109.328 Base-Backbone interact. energy: 0.347 local terms energy: -134.329212 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -369.313682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.313682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.193458 (E_RNA) where: Base-Base interactions energy: -244.249 where: short stacking energy: -100.122 Base-Backbone interact. energy: -0.230 local terms energy: -127.714804 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -30.798 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -327.187514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.187514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.196127 (E_RNA) where: Base-Base interactions energy: -219.839 where: short stacking energy: -91.995 Base-Backbone interact. energy: -0.762 local terms energy: -107.595275 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -25.556 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -325.245341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.245341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.482783 (E_RNA) where: Base-Base interactions energy: -226.873 where: short stacking energy: -104.719 Base-Backbone interact. energy: -0.666 local terms energy: -97.944093 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -27.629 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: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -283.923581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.923581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.294622 (E_RNA) where: Base-Base interactions energy: -189.900 where: short stacking energy: -93.314 Base-Backbone interact. energy: 0.700 local terms energy: -97.093978 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -448.070185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.070185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.211272 (E_RNA) where: Base-Base interactions energy: -305.808 where: short stacking energy: -120.583 Base-Backbone interact. energy: -0.758 local terms energy: -142.645923 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -423.898251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.898251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.262424 (E_RNA) where: Base-Base interactions energy: -294.091 where: short stacking energy: -120.029 Base-Backbone interact. energy: 1.240 local terms energy: -132.411346 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -32.259 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -412.187318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.187318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.723064 (E_RNA) where: Base-Base interactions energy: -284.904 where: short stacking energy: -117.080 Base-Backbone interact. energy: -0.138 local terms energy: -127.681741 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -29.774 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: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -402.441290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.441290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.192494 (E_RNA) where: Base-Base interactions energy: -275.144 where: short stacking energy: -113.827 Base-Backbone interact. energy: -1.397 local terms energy: -129.651063 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -400.681967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.681967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.890611 (E_RNA) where: Base-Base interactions energy: -268.228 where: short stacking energy: -121.551 Base-Backbone interact. energy: -0.308 local terms energy: -136.354950 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -386.533340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.533340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.891023 (E_RNA) where: Base-Base interactions energy: -262.670 where: short stacking energy: -120.096 Base-Backbone interact. energy: -1.560 local terms energy: -125.660526 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -385.077656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.077656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.469928 (E_RNA) where: Base-Base interactions energy: -262.112 where: short stacking energy: -108.277 Base-Backbone interact. energy: -0.173 local terms energy: -126.184604 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -30.867 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -343.101923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.101923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.813851 (E_RNA) where: Base-Base interactions energy: -240.540 where: short stacking energy: -102.664 Base-Backbone interact. energy: -0.891 local terms energy: -102.382260 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -27.132 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: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -328.176811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.176811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.351362 (E_RNA) where: Base-Base interactions energy: -217.755 where: short stacking energy: -107.133 Base-Backbone interact. energy: -0.091 local terms energy: -111.505767 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -300.455529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.455529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.193988 (E_RNA) where: Base-Base interactions energy: -189.946 where: short stacking energy: -82.016 Base-Backbone interact. energy: -0.476 local terms energy: -111.771848 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -444.395411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.395411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.068973 (E_RNA) where: Base-Base interactions energy: -312.542 where: short stacking energy: -113.728 Base-Backbone interact. energy: -0.879 local terms energy: -131.647846 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -33.377 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: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -414.468339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.468339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.922515 (E_RNA) where: Base-Base interactions energy: -285.820 where: short stacking energy: -112.467 Base-Backbone interact. energy: -3.132 local terms energy: -125.970090 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -28.085 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: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -421.456544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.456544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.727207 (E_RNA) where: Base-Base interactions energy: -288.926 where: short stacking energy: -122.061 Base-Backbone interact. energy: -0.165 local terms energy: -133.636082 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -401.825733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.825733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.180254 (E_RNA) where: Base-Base interactions energy: -274.911 where: short stacking energy: -111.123 Base-Backbone interact. energy: -0.280 local terms energy: -129.988618 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -409.848333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.848333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.604396 (E_RNA) where: Base-Base interactions energy: -264.854 where: short stacking energy: -112.846 Base-Backbone interact. energy: -0.689 local terms energy: -147.061213 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -396.426358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.426358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.529343 (E_RNA) where: Base-Base interactions energy: -267.320 where: short stacking energy: -120.379 Base-Backbone interact. energy: -0.394 local terms energy: -132.815325 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -30.867 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -368.155685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.155685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.385082 (E_RNA) where: Base-Base interactions energy: -250.438 where: short stacking energy: -104.706 Base-Backbone interact. energy: 0.030 local terms energy: -120.976790 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -31.355 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -319.435501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.435501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.704996 (E_RNA) where: Base-Base interactions energy: -215.084 where: short stacking energy: -97.152 Base-Backbone interact. energy: -0.410 local terms energy: -109.211155 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 5.269 (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: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -304.904457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.904457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.045470 (E_RNA) where: Base-Base interactions energy: -213.356 where: short stacking energy: -88.664 Base-Backbone interact. energy: 0.459 local terms energy: -93.148388 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -16.822 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -324.475986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.475986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.882954 (E_RNA) where: Base-Base interactions energy: -216.408 where: short stacking energy: -96.809 Base-Backbone interact. energy: -0.470 local terms energy: -108.004474 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -28.568 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -449.822592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.822592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.534090 (E_RNA) where: Base-Base interactions energy: -319.689 where: short stacking energy: -125.004 Base-Backbone interact. energy: -3.129 local terms energy: -127.716009 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -421.437514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.437514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.976599 (E_RNA) where: Base-Base interactions energy: -290.803 where: short stacking energy: -118.580 Base-Backbone interact. energy: -1.263 local terms energy: -129.910386 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -27.270 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: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -412.599197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.599197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.626907 (E_RNA) where: Base-Base interactions energy: -285.181 where: short stacking energy: -116.072 Base-Backbone interact. energy: -0.494 local terms energy: -127.951543 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -34.478 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: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -409.021450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.021450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.292908 (E_RNA) where: Base-Base interactions energy: -274.297 where: short stacking energy: -121.873 Base-Backbone interact. energy: -0.383 local terms energy: -137.613160 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -386.006834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.006834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.159434 (E_RNA) where: Base-Base interactions energy: -269.735 where: short stacking energy: -112.256 Base-Backbone interact. energy: -0.664 local terms energy: -119.760426 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -30.118 Dist. restrs. and SS energy: 4.153 (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: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -382.006087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.006087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.839814 (E_RNA) where: Base-Base interactions energy: -264.499 where: short stacking energy: -97.870 Base-Backbone interact. energy: 0.590 local terms energy: -118.931007 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -28.791 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -377.823688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.823688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.049517 (E_RNA) where: Base-Base interactions energy: -252.614 where: short stacking energy: -107.960 Base-Backbone interact. energy: -0.772 local terms energy: -125.663229 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -317.803591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.803591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.208868 (E_RNA) where: Base-Base interactions energy: -206.229 where: short stacking energy: -101.645 Base-Backbone interact. energy: -0.225 local terms energy: -112.755605 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -327.720814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.720814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.872641 (E_RNA) where: Base-Base interactions energy: -215.107 where: short stacking energy: -90.425 Base-Backbone interact. energy: -0.598 local terms energy: -114.167662 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -293.720567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.720567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.720372 (E_RNA) where: Base-Base interactions energy: -201.258 where: short stacking energy: -92.571 Base-Backbone interact. energy: -0.091 local terms energy: -93.371581 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -17.697 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -442.025685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.025685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.017124 (E_RNA) where: Base-Base interactions energy: -305.962 where: short stacking energy: -114.653 Base-Backbone interact. energy: -2.694 local terms energy: -134.361209 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -423.708016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.708016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.832271 (E_RNA) where: Base-Base interactions energy: -283.334 where: short stacking energy: -112.429 Base-Backbone interact. energy: -0.570 local terms energy: -140.928214 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -412.151436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.151436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.536154 (E_RNA) where: Base-Base interactions energy: -278.604 where: short stacking energy: -120.429 Base-Backbone interact. energy: -1.130 local terms energy: -134.802083 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -402.371999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.371999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.436036 (E_RNA) where: Base-Base interactions energy: -275.121 where: short stacking energy: -118.887 Base-Backbone interact. energy: -1.774 local terms energy: -129.540219 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -397.531526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.531526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.716879 (E_RNA) where: Base-Base interactions energy: -269.945 where: short stacking energy: -113.415 Base-Backbone interact. energy: -0.137 local terms energy: -128.634428 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -391.153133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.153133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.639537 (E_RNA) where: Base-Base interactions energy: -253.600 where: short stacking energy: -111.929 Base-Backbone interact. energy: -0.169 local terms energy: -137.869896 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -34.245 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: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -371.989460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.989460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.629454 (E_RNA) where: Base-Base interactions energy: -264.194 where: short stacking energy: -108.934 Base-Backbone interact. energy: -0.998 local terms energy: -109.437601 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -22.397 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -291.943406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.943406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.032899 (E_RNA) where: Base-Base interactions energy: -200.548 where: short stacking energy: -89.248 Base-Backbone interact. energy: -0.324 local terms energy: -94.160981 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -20.196 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -309.468955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.468955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.541716 (E_RNA) where: Base-Base interactions energy: -203.261 where: short stacking energy: -83.765 Base-Backbone interact. energy: -0.239 local terms energy: -110.042207 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -295.289691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.289691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.526645 (E_RNA) where: Base-Base interactions energy: -187.552 where: short stacking energy: -86.565 Base-Backbone interact. energy: -0.440 local terms energy: -108.535372 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -25.066 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -433.993976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.993976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.593476 (E_RNA) where: Base-Base interactions energy: -304.156 where: short stacking energy: -126.614 Base-Backbone interact. energy: -0.101 local terms energy: -131.336547 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -450.049467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.049467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.608770 (E_RNA) where: Base-Base interactions energy: -309.079 where: short stacking energy: -122.116 Base-Backbone interact. energy: -1.444 local terms energy: -140.085541 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -409.784913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.784913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.266513 (E_RNA) where: Base-Base interactions energy: -283.617 where: short stacking energy: -110.183 Base-Backbone interact. energy: -1.452 local terms energy: -126.197435 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -402.908098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.908098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.038882 (E_RNA) where: Base-Base interactions energy: -265.711 where: short stacking energy: -115.347 Base-Backbone interact. energy: -0.018 local terms energy: -139.309146 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -29.815 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: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -409.689363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.689363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.431880 (E_RNA) where: Base-Base interactions energy: -279.765 where: short stacking energy: -112.040 Base-Backbone interact. energy: -1.451 local terms energy: -129.215358 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -385.922739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.922739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.767165 (E_RNA) where: Base-Base interactions energy: -271.597 where: short stacking energy: -122.828 Base-Backbone interact. energy: -0.170 local terms energy: -117.000597 where: bonds (distance) C4'-P energy: -9.311 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -374.797891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.797891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.844351 (E_RNA) where: Base-Base interactions energy: -261.790 where: short stacking energy: -109.419 Base-Backbone interact. energy: -1.045 local terms energy: -115.009804 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -27.446 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -293.255578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.255578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.654607 (E_RNA) where: Base-Base interactions energy: -187.957 where: short stacking energy: -85.421 Base-Backbone interact. energy: -0.289 local terms energy: -107.408090 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -14.758 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -313.748943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.748943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.441522 (E_RNA) where: Base-Base interactions energy: -203.981 where: short stacking energy: -94.430 Base-Backbone interact. energy: -0.267 local terms energy: -111.194275 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -289.566845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.566845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.980311 (E_RNA) where: Base-Base interactions energy: -187.014 where: short stacking energy: -77.500 Base-Backbone interact. energy: -1.470 local terms energy: -102.496911 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -20.117 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -439.112204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.112204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.099395 (E_RNA) where: Base-Base interactions energy: -298.250 where: short stacking energy: -124.343 Base-Backbone interact. energy: -1.622 local terms energy: -140.226830 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -445.177983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.177983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.384200 (E_RNA) where: Base-Base interactions energy: -302.937 where: short stacking energy: -110.791 Base-Backbone interact. energy: -0.985 local terms energy: -142.461921 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -418.868159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.868159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.142132 (E_RNA) where: Base-Base interactions energy: -278.795 where: short stacking energy: -111.799 Base-Backbone interact. energy: -1.889 local terms energy: -139.458113 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -406.707921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.707921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.522856 (E_RNA) where: Base-Base interactions energy: -280.044 where: short stacking energy: -123.353 Base-Backbone interact. energy: -0.935 local terms energy: -126.544403 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -31.451 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -390.425716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.425716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.979612 (E_RNA) where: Base-Base interactions energy: -265.561 where: short stacking energy: -113.866 Base-Backbone interact. energy: -0.360 local terms energy: -129.058098 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -390.001234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.001234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.278723 (E_RNA) where: Base-Base interactions energy: -266.188 where: short stacking energy: -117.465 Base-Backbone interact. energy: -0.836 local terms energy: -127.254825 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 4.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -366.618136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.618136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.856557 (E_RNA) where: Base-Base interactions energy: -251.207 where: short stacking energy: -101.801 Base-Backbone interact. energy: 0.402 local terms energy: -116.051486 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -30.334 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: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -326.628217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.628217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.206167 (E_RNA) where: Base-Base interactions energy: -212.061 where: short stacking energy: -89.287 Base-Backbone interact. energy: -0.293 local terms energy: -114.852414 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -311.999868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.999868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.457053 (E_RNA) where: Base-Base interactions energy: -203.057 where: short stacking energy: -83.256 Base-Backbone interact. energy: 0.340 local terms energy: -109.740205 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -19.777 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: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -287.209518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.209518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.377791 (E_RNA) where: Base-Base interactions energy: -184.928 where: short stacking energy: -72.225 Base-Backbone interact. energy: -1.392 local terms energy: -102.057742 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -16.309 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -441.930868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.930868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.639708 (E_RNA) where: Base-Base interactions energy: -309.862 where: short stacking energy: -115.750 Base-Backbone interact. energy: -1.540 local terms energy: -131.237510 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -439.460867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.460867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.605618 (E_RNA) where: Base-Base interactions energy: -307.525 where: short stacking energy: -127.467 Base-Backbone interact. energy: -0.738 local terms energy: -133.342921 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -415.975249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.975249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.147088 (E_RNA) where: Base-Base interactions energy: -278.104 where: short stacking energy: -125.033 Base-Backbone interact. energy: -0.211 local terms energy: -137.831816 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -35.126 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: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -404.720509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.720509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.358255 (E_RNA) where: Base-Base interactions energy: -280.469 where: short stacking energy: -115.881 Base-Backbone interact. energy: -0.567 local terms energy: -124.321900 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -31.715 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -392.227469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.227469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.998929 (E_RNA) where: Base-Base interactions energy: -270.986 where: short stacking energy: -117.504 Base-Backbone interact. energy: -1.477 local terms energy: -123.535611 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -388.552676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.552676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.332377 (E_RNA) where: Base-Base interactions energy: -259.707 where: short stacking energy: -109.961 Base-Backbone interact. energy: -1.971 local terms energy: -130.654231 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -31.333 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -325.384820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.384820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.362886 (E_RNA) where: Base-Base interactions energy: -204.272 where: short stacking energy: -88.620 Base-Backbone interact. energy: -1.146 local terms energy: -120.945568 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -349.537291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.537291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.518465 (E_RNA) where: Base-Base interactions energy: -241.482 where: short stacking energy: -101.176 Base-Backbone interact. energy: -0.927 local terms energy: -108.109361 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -308.911709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.911709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.853317 (E_RNA) where: Base-Base interactions energy: -198.625 where: short stacking energy: -90.377 Base-Backbone interact. energy: -1.986 local terms energy: -109.241941 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -22.351 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -285.988714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.988714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.612997 (E_RNA) where: Base-Base interactions energy: -196.924 where: short stacking energy: -83.551 Base-Backbone interact. energy: -1.054 local terms energy: -91.634878 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -16.922 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -439.043381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.043381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.143543 (E_RNA) where: Base-Base interactions energy: -309.047 where: short stacking energy: -115.801 Base-Backbone interact. energy: -0.529 local terms energy: -130.567488 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -415.285275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.285275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.001271 (E_RNA) where: Base-Base interactions energy: -281.001 where: short stacking energy: -115.448 Base-Backbone interact. energy: -1.525 local terms energy: -133.475588 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -31.592 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: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -434.388087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.388087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.980048 (E_RNA) where: Base-Base interactions energy: -290.052 where: short stacking energy: -119.644 Base-Backbone interact. energy: -1.597 local terms energy: -143.331018 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -410.722695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.722695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.103471 (E_RNA) where: Base-Base interactions energy: -285.804 where: short stacking energy: -122.291 Base-Backbone interact. energy: 1.737 local terms energy: -128.037193 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -392.826175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.826175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.625085 (E_RNA) where: Base-Base interactions energy: -269.595 where: short stacking energy: -118.431 Base-Backbone interact. energy: -0.254 local terms energy: -126.775327 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -371.982393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.982393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.335973 (E_RNA) where: Base-Base interactions energy: -253.427 where: short stacking energy: -102.414 Base-Backbone interact. energy: -0.898 local terms energy: -121.010464 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -28.332 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -324.824708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.824708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.322232 (E_RNA) where: Base-Base interactions energy: -220.638 where: short stacking energy: -91.737 Base-Backbone interact. energy: 0.787 local terms energy: -105.471031 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -25.400 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -339.427817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.427817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.717966 (E_RNA) where: Base-Base interactions energy: -225.757 where: short stacking energy: -109.576 Base-Backbone interact. energy: -0.742 local terms energy: -114.218915 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -349.181279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.181279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.770119 (E_RNA) where: Base-Base interactions energy: -248.951 where: short stacking energy: -107.587 Base-Backbone interact. energy: -1.620 local terms energy: -102.199640 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -279.802893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.802893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.508159 (E_RNA) where: Base-Base interactions energy: -182.716 where: short stacking energy: -79.026 Base-Backbone interact. energy: 3.624 local terms energy: -107.416368 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -18.956 Dist. restrs. and SS energy: 6.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -449.800537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.800537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.322134 (E_RNA) where: Base-Base interactions energy: -307.752 where: short stacking energy: -119.229 Base-Backbone interact. energy: -0.390 local terms energy: -143.180307 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -428.672189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.672189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.052824 (E_RNA) where: Base-Base interactions energy: -294.121 where: short stacking energy: -119.985 Base-Backbone interact. energy: -0.291 local terms energy: -134.641254 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -37.800 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: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -438.070620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.070620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.082037 (E_RNA) where: Base-Base interactions energy: -297.755 where: short stacking energy: -124.892 Base-Backbone interact. energy: -3.231 local terms energy: -138.095637 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -416.441839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.441839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.496126 (E_RNA) where: Base-Base interactions energy: -284.950 where: short stacking energy: -129.751 Base-Backbone interact. energy: -0.187 local terms energy: -134.359339 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -383.709439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.709439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.248212 (E_RNA) where: Base-Base interactions energy: -264.898 where: short stacking energy: -120.344 Base-Backbone interact. energy: -0.106 local terms energy: -122.244066 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -33.015 Dist. restrs. and SS energy: 3.539 (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: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -375.598064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.598064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.206659 (E_RNA) where: Base-Base interactions energy: -264.079 where: short stacking energy: -97.725 Base-Backbone interact. energy: -1.598 local terms energy: -113.529822 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -358.774436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.774436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.311306 (E_RNA) where: Base-Base interactions energy: -238.861 where: short stacking energy: -109.551 Base-Backbone interact. energy: -2.273 local terms energy: -119.177915 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -31.677 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: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -322.278140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.278140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.707857 (E_RNA) where: Base-Base interactions energy: -217.514 where: short stacking energy: -98.550 Base-Backbone interact. energy: -1.182 local terms energy: -104.011953 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -26.055 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: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -295.954149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.954149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.029590 (E_RNA) where: Base-Base interactions energy: -192.035 where: short stacking energy: -84.856 Base-Backbone interact. energy: -0.486 local terms energy: -108.508562 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -23.595 Dist. restrs. and SS energy: 5.075 (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: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -341.528871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.528871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.719330 (E_RNA) where: Base-Base interactions energy: -235.796 where: short stacking energy: -85.073 Base-Backbone interact. energy: -0.288 local terms energy: -106.635383 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -23.792 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -453.049801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.049801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.773013 (E_RNA) where: Base-Base interactions energy: -313.793 where: short stacking energy: -124.289 Base-Backbone interact. energy: -1.000 local terms energy: -138.979899 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -34.933 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -449.547303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.547303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.458935 (E_RNA) where: Base-Base interactions energy: -310.811 where: short stacking energy: -128.161 Base-Backbone interact. energy: 2.060 local terms energy: -141.707829 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -412.598937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.598937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.903528 (E_RNA) where: Base-Base interactions energy: -286.919 where: short stacking energy: -129.060 Base-Backbone interact. energy: 0.602 local terms energy: -126.587088 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -32.590 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: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -395.270437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.270437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.168567 (E_RNA) where: Base-Base interactions energy: -271.259 where: short stacking energy: -106.941 Base-Backbone interact. energy: -0.411 local terms energy: -126.499338 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -29.191 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -413.015706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.015706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.293790 (E_RNA) where: Base-Base interactions energy: -281.048 where: short stacking energy: -114.221 Base-Backbone interact. energy: -1.056 local terms energy: -133.189995 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -362.680575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.680575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.846855 (E_RNA) where: Base-Base interactions energy: -244.816 where: short stacking energy: -116.219 Base-Backbone interact. energy: -0.353 local terms energy: -118.678317 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -30.951 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: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -371.617944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.617944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.171491 (E_RNA) where: Base-Base interactions energy: -265.146 where: short stacking energy: -112.235 Base-Backbone interact. energy: 0.504 local terms energy: -109.529654 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -342.479538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.479538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.594422 (E_RNA) where: Base-Base interactions energy: -226.737 where: short stacking energy: -82.766 Base-Backbone interact. energy: -0.263 local terms energy: -115.594587 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -25.002 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: 333 Temperature: 1.300000 Total energy: -319.431232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.431232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.266480 (E_RNA) where: Base-Base interactions energy: -200.162 where: short stacking energy: -89.810 Base-Backbone interact. energy: -0.374 local terms energy: -119.730141 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -29.062 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -342.904275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.904275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.759456 (E_RNA) where: Base-Base interactions energy: -225.928 where: short stacking energy: -93.927 Base-Backbone interact. energy: 0.351 local terms energy: -121.181630 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -461.712096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.712096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.746592 (E_RNA) where: Base-Base interactions energy: -321.234 where: short stacking energy: -124.566 Base-Backbone interact. energy: -0.297 local terms energy: -141.215496 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -441.267529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.267529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.067933 (E_RNA) where: Base-Base interactions energy: -307.013 where: short stacking energy: -119.964 Base-Backbone interact. energy: 3.893 local terms energy: -138.947427 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -33.402 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: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -407.816194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.816194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.555707 (E_RNA) where: Base-Base interactions energy: -283.006 where: short stacking energy: -119.189 Base-Backbone interact. energy: -0.686 local terms energy: -125.863335 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -30.668 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: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -409.242474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.242474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.069353 (E_RNA) where: Base-Base interactions energy: -271.441 where: short stacking energy: -127.255 Base-Backbone interact. energy: 0.399 local terms energy: -139.027566 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -40.719 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: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -411.213207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.213207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.703736 (E_RNA) where: Base-Base interactions energy: -276.524 where: short stacking energy: -118.394 Base-Backbone interact. energy: -1.459 local terms energy: -135.720542 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -359.215534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.215534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.913299 (E_RNA) where: Base-Base interactions energy: -247.992 where: short stacking energy: -114.923 Base-Backbone interact. energy: -1.838 local terms energy: -110.082454 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -32.608 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: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -363.543747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.543747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.771346 (E_RNA) where: Base-Base interactions energy: -259.708 where: short stacking energy: -110.180 Base-Backbone interact. energy: 0.246 local terms energy: -107.309877 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -25.427 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -316.818887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.818887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.691494 (E_RNA) where: Base-Base interactions energy: -212.096 where: short stacking energy: -87.088 Base-Backbone interact. energy: -0.646 local terms energy: -105.949394 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -22.788 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -339.526823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.526823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.955019 (E_RNA) where: Base-Base interactions energy: -222.341 where: short stacking energy: -98.044 Base-Backbone interact. energy: 0.880 local terms energy: -119.494242 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -298.637058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.637058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.033966 (E_RNA) where: Base-Base interactions energy: -191.327 where: short stacking energy: -76.509 Base-Backbone interact. energy: -0.811 local terms energy: -108.896434 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -443.037793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.037793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.395751 (E_RNA) where: Base-Base interactions energy: -315.281 where: short stacking energy: -130.790 Base-Backbone interact. energy: 1.346 local terms energy: -130.460240 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -431.514448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.514448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.834556 (E_RNA) where: Base-Base interactions energy: -310.604 where: short stacking energy: -127.078 Base-Backbone interact. energy: -0.997 local terms energy: -121.233993 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -423.124412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.124412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.901489 (E_RNA) where: Base-Base interactions energy: -303.231 where: short stacking energy: -116.640 Base-Backbone interact. energy: -0.261 local terms energy: -120.409287 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -31.146 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -407.788866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.788866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.635621 (E_RNA) where: Base-Base interactions energy: -286.519 where: short stacking energy: -117.257 Base-Backbone interact. energy: -0.741 local terms energy: -124.375093 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -389.625142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.625142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.234300 (E_RNA) where: Base-Base interactions energy: -258.235 where: short stacking energy: -107.696 Base-Backbone interact. energy: -0.842 local terms energy: -132.157231 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -354.238546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.238546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.071429 (E_RNA) where: Base-Base interactions energy: -218.288 where: short stacking energy: -101.209 Base-Backbone interact. energy: -1.425 local terms energy: -135.359180 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -31.319 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -366.480239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.480239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.777172 (E_RNA) where: Base-Base interactions energy: -252.375 where: short stacking energy: -104.121 Base-Backbone interact. energy: -0.430 local terms energy: -114.972373 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -353.899060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.899060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.296256 (E_RNA) where: Base-Base interactions energy: -240.198 where: short stacking energy: -92.945 Base-Backbone interact. energy: -0.650 local terms energy: -115.448066 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -25.692 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -326.849561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.849561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.008345 (E_RNA) where: Base-Base interactions energy: -216.310 where: short stacking energy: -88.534 Base-Backbone interact. energy: -1.136 local terms energy: -111.561674 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -24.777 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -289.042579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.042579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.357317 (E_RNA) where: Base-Base interactions energy: -197.657 where: short stacking energy: -88.981 Base-Backbone interact. energy: -0.240 local terms energy: -96.460293 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -6.906 tors. eta vs tors. theta energy: -20.570 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -452.742780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.742780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.105287 (E_RNA) where: Base-Base interactions energy: -321.264 where: short stacking energy: -128.934 Base-Backbone interact. energy: -1.702 local terms energy: -131.139206 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -424.839489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.839489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.915073 (E_RNA) where: Base-Base interactions energy: -288.543 where: short stacking energy: -116.939 Base-Backbone interact. energy: -1.881 local terms energy: -135.490286 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -424.619804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.619804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.060937 (E_RNA) where: Base-Base interactions energy: -292.871 where: short stacking energy: -120.468 Base-Backbone interact. energy: -1.955 local terms energy: -133.234544 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -397.157270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.157270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.281301 (E_RNA) where: Base-Base interactions energy: -283.987 where: short stacking energy: -104.806 Base-Backbone interact. energy: -1.224 local terms energy: -113.070651 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -22.621 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -390.194536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.194536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.202744 (E_RNA) where: Base-Base interactions energy: -279.544 where: short stacking energy: -115.575 Base-Backbone interact. energy: 0.259 local terms energy: -111.917677 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -28.342 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: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -365.336247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.336247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.330982 (E_RNA) where: Base-Base interactions energy: -238.371 where: short stacking energy: -117.757 Base-Backbone interact. energy: -0.560 local terms energy: -128.399606 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -371.641079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.641079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.909989 (E_RNA) where: Base-Base interactions energy: -243.336 where: short stacking energy: -98.215 Base-Backbone interact. energy: -1.588 local terms energy: -130.985833 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -360.490699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.490699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.813119 (E_RNA) where: Base-Base interactions energy: -251.738 where: short stacking energy: -106.402 Base-Backbone interact. energy: -0.342 local terms energy: -110.732726 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -309.271051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.271051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.292683 (E_RNA) where: Base-Base interactions energy: -213.407 where: short stacking energy: -99.530 Base-Backbone interact. energy: -2.556 local terms energy: -94.330291 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -23.301 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -300.163922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.163922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.393079 (E_RNA) where: Base-Base interactions energy: -204.766 where: short stacking energy: -97.095 Base-Backbone interact. energy: -0.043 local terms energy: -96.583441 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -16.973 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -449.054842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.054842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.700937 (E_RNA) where: Base-Base interactions energy: -303.590 where: short stacking energy: -117.240 Base-Backbone interact. energy: -0.967 local terms energy: -145.144088 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -36.957 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: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -438.547363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.547363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.101535 (E_RNA) where: Base-Base interactions energy: -300.235 where: short stacking energy: -121.390 Base-Backbone interact. energy: -1.243 local terms energy: -138.623482 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -407.915132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.915132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.145617 (E_RNA) where: Base-Base interactions energy: -273.712 where: short stacking energy: -114.257 Base-Backbone interact. energy: -0.316 local terms energy: -137.117735 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -396.339429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.339429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.799210 (E_RNA) where: Base-Base interactions energy: -269.653 where: short stacking energy: -110.831 Base-Backbone interact. energy: -2.723 local terms energy: -124.423617 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -31.782 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: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -398.473957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.473957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.850537 (E_RNA) where: Base-Base interactions energy: -276.634 where: short stacking energy: -128.667 Base-Backbone interact. energy: -1.879 local terms energy: -123.337430 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -398.710897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.710897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.133589 (E_RNA) where: Base-Base interactions energy: -277.873 where: short stacking energy: -117.602 Base-Backbone interact. energy: 1.003 local terms energy: -125.263297 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 3.423 (S_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: 337 Temperature: 1.200000 Total energy: -340.772023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.772023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.211296 (E_RNA) where: Base-Base interactions energy: -230.588 where: short stacking energy: -99.587 Base-Backbone interact. energy: -0.680 local terms energy: -109.943709 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -27.651 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: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -364.631261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.631261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.775367 (E_RNA) where: Base-Base interactions energy: -245.195 where: short stacking energy: -105.102 Base-Backbone interact. energy: -0.829 local terms energy: -119.751761 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -287.704574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.704574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.404117 (E_RNA) where: Base-Base interactions energy: -178.669 where: short stacking energy: -86.129 Base-Backbone interact. energy: 0.806 local terms energy: -112.541398 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -286.553543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.553543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.991096 (E_RNA) where: Base-Base interactions energy: -206.972 where: short stacking energy: -97.200 Base-Backbone interact. energy: -1.111 local terms energy: -84.907335 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -18.510 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -442.181933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.181933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.714995 (E_RNA) where: Base-Base interactions energy: -301.771 where: short stacking energy: -134.426 Base-Backbone interact. energy: -1.779 local terms energy: -142.165246 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -427.094893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.094893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.986893 (E_RNA) where: Base-Base interactions energy: -301.922 where: short stacking energy: -125.304 Base-Backbone interact. energy: -0.363 local terms energy: -125.701631 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -405.914915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.914915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.771662 (E_RNA) where: Base-Base interactions energy: -271.010 where: short stacking energy: -112.887 Base-Backbone interact. energy: -0.014 local terms energy: -135.747673 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -34.492 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: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -411.416877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.416877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.764628 (E_RNA) where: Base-Base interactions energy: -285.402 where: short stacking energy: -123.349 Base-Backbone interact. energy: -1.869 local terms energy: -127.494239 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -400.776396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.776396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.656780 (E_RNA) where: Base-Base interactions energy: -270.836 where: short stacking energy: -117.740 Base-Backbone interact. energy: -0.325 local terms energy: -133.495915 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -390.912849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.912849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.575176 (E_RNA) where: Base-Base interactions energy: -269.745 where: short stacking energy: -111.733 Base-Backbone interact. energy: -1.367 local terms energy: -121.462889 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -331.505124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.505124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.936866 (E_RNA) where: Base-Base interactions energy: -222.184 where: short stacking energy: -93.851 Base-Backbone interact. energy: 2.179 local terms energy: -112.931656 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -347.972514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.972514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.505713 (E_RNA) where: Base-Base interactions energy: -227.102 where: short stacking energy: -107.987 Base-Backbone interact. energy: -0.193 local terms energy: -121.209816 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -294.401786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.401786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.109848 (E_RNA) where: Base-Base interactions energy: -192.086 where: short stacking energy: -82.839 Base-Backbone interact. energy: -1.285 local terms energy: -105.739042 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -292.376328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.376328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.342416 (E_RNA) where: Base-Base interactions energy: -193.267 where: short stacking energy: -95.227 Base-Backbone interact. energy: -0.064 local terms energy: -105.010944 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -444.723680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.723680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.519514 (E_RNA) where: Base-Base interactions energy: -305.856 where: short stacking energy: -126.262 Base-Backbone interact. energy: -1.583 local terms energy: -141.080591 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -429.121120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.121120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.336477 (E_RNA) where: Base-Base interactions energy: -299.738 where: short stacking energy: -113.955 Base-Backbone interact. energy: -0.286 local terms energy: -130.312075 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -420.284012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.284012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.836955 (E_RNA) where: Base-Base interactions energy: -282.860 where: short stacking energy: -122.258 Base-Backbone interact. energy: -0.549 local terms energy: -139.427503 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -415.820463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.820463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.415160 (E_RNA) where: Base-Base interactions energy: -278.548 where: short stacking energy: -117.478 Base-Backbone interact. energy: -1.176 local terms energy: -138.691941 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -402.573366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.573366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.783444 (E_RNA) where: Base-Base interactions energy: -274.955 where: short stacking energy: -124.177 Base-Backbone interact. energy: 0.112 local terms energy: -131.940425 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -34.947 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: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -385.992328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.992328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.220230 (E_RNA) where: Base-Base interactions energy: -259.881 where: short stacking energy: -111.577 Base-Backbone interact. energy: -0.151 local terms energy: -129.188009 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -404.227166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.227166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.566450 (E_RNA) where: Base-Base interactions energy: -271.543 where: short stacking energy: -114.292 Base-Backbone interact. energy: -0.385 local terms energy: -132.638746 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -352.599473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.599473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.876890 (E_RNA) where: Base-Base interactions energy: -231.361 where: short stacking energy: -111.452 Base-Backbone interact. energy: -0.109 local terms energy: -121.406601 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -27.444 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: 339 Temperature: 1.300000 Total energy: -295.874666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.874666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.368112 (E_RNA) where: Base-Base interactions energy: -199.043 where: short stacking energy: -81.273 Base-Backbone interact. energy: -0.732 local terms energy: -98.593788 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -281.257888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.257888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.762910 (E_RNA) where: Base-Base interactions energy: -172.263 where: short stacking energy: -71.842 Base-Backbone interact. energy: 0.219 local terms energy: -110.718442 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -438.412846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.412846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.187829 (E_RNA) where: Base-Base interactions energy: -295.382 where: short stacking energy: -123.533 Base-Backbone interact. energy: -1.556 local terms energy: -144.249935 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -426.198440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.198440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.663405 (E_RNA) where: Base-Base interactions energy: -297.142 where: short stacking energy: -114.838 Base-Backbone interact. energy: 1.390 local terms energy: -131.911439 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -415.939415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.939415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.886265 (E_RNA) where: Base-Base interactions energy: -281.351 where: short stacking energy: -114.458 Base-Backbone interact. energy: -0.476 local terms energy: -138.059982 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -411.544994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.544994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.441071 (E_RNA) where: Base-Base interactions energy: -278.312 where: short stacking energy: -126.573 Base-Backbone interact. energy: -0.349 local terms energy: -136.780466 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -389.037265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.037265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.103301 (E_RNA) where: Base-Base interactions energy: -260.703 where: short stacking energy: -98.331 Base-Backbone interact. energy: -0.558 local terms energy: -130.841671 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -31.335 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -385.723655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.723655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.590244 (E_RNA) where: Base-Base interactions energy: -254.701 where: short stacking energy: -111.344 Base-Backbone interact. energy: -0.445 local terms energy: -133.444434 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -352.832053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.832053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.228578 (E_RNA) where: Base-Base interactions energy: -243.360 where: short stacking energy: -95.581 Base-Backbone interact. energy: -0.930 local terms energy: -112.938693 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -27.434 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -332.036914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.036914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.722620 (E_RNA) where: Base-Base interactions energy: -222.796 where: short stacking energy: -94.734 Base-Backbone interact. energy: -0.249 local terms energy: -109.677684 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -23.831 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: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -321.418778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.418778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.251509 (E_RNA) where: Base-Base interactions energy: -209.528 where: short stacking energy: -99.166 Base-Backbone interact. energy: -1.192 local terms energy: -111.531156 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -30.969 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -310.320160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.320160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.962702 (E_RNA) where: Base-Base interactions energy: -205.638 where: short stacking energy: -96.926 Base-Backbone interact. energy: -0.196 local terms energy: -105.129238 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -27.899 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: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -442.484205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.484205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.052175 (E_RNA) where: Base-Base interactions energy: -296.085 where: short stacking energy: -136.018 Base-Backbone interact. energy: -1.062 local terms energy: -147.905360 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -428.508692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.508692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.880465 (E_RNA) where: Base-Base interactions energy: -293.237 where: short stacking energy: -126.963 Base-Backbone interact. energy: -0.336 local terms energy: -138.307428 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -32.338 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -413.108890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.108890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.329084 (E_RNA) where: Base-Base interactions energy: -283.682 where: short stacking energy: -117.275 Base-Backbone interact. energy: -0.835 local terms energy: -129.811781 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -399.907054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.907054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.351394 (E_RNA) where: Base-Base interactions energy: -275.653 where: short stacking energy: -124.308 Base-Backbone interact. energy: -1.353 local terms energy: -125.344885 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 2.444 (S_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: 341 Temperature: 1.100000 Total energy: -390.892607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.892607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.764826 (E_RNA) where: Base-Base interactions energy: -268.582 where: short stacking energy: -120.253 Base-Backbone interact. energy: -0.102 local terms energy: -126.080327 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -385.528410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.528410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.628633 (E_RNA) where: Base-Base interactions energy: -256.573 where: short stacking energy: -112.536 Base-Backbone interact. energy: -0.011 local terms energy: -132.044468 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -359.176369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.176369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.664461 (E_RNA) where: Base-Base interactions energy: -232.958 where: short stacking energy: -98.508 Base-Backbone interact. energy: -0.239 local terms energy: -129.467266 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -330.122715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.122715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.205115 (E_RNA) where: Base-Base interactions energy: -214.438 where: short stacking energy: -101.240 Base-Backbone interact. energy: -0.133 local terms energy: -117.634927 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -317.530496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.530496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.554168 (E_RNA) where: Base-Base interactions energy: -218.780 where: short stacking energy: -104.267 Base-Backbone interact. energy: -0.328 local terms energy: -102.446893 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -31.546 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -319.175472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.175472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.960506 (E_RNA) where: Base-Base interactions energy: -216.658 where: short stacking energy: -87.573 Base-Backbone interact. energy: -0.846 local terms energy: -102.457101 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -27.819 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -434.843938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.843938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.933000 (E_RNA) where: Base-Base interactions energy: -290.781 where: short stacking energy: -123.475 Base-Backbone interact. energy: -1.537 local terms energy: -145.615783 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -413.055281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.055281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.939383 (E_RNA) where: Base-Base interactions energy: -277.118 where: short stacking energy: -124.698 Base-Backbone interact. energy: -0.083 local terms energy: -137.737732 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -418.845748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.845748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.541692 (E_RNA) where: Base-Base interactions energy: -288.177 where: short stacking energy: -122.853 Base-Backbone interact. energy: 0.258 local terms energy: -131.623058 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -393.697192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.697192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.473791 (E_RNA) where: Base-Base interactions energy: -265.436 where: short stacking energy: -113.519 Base-Backbone interact. energy: -1.897 local terms energy: -130.141121 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -33.461 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -385.170209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.170209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.819274 (E_RNA) where: Base-Base interactions energy: -264.025 where: short stacking energy: -115.254 Base-Backbone interact. energy: -0.437 local terms energy: -124.356942 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -33.343 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -380.669167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.669167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.963342 (E_RNA) where: Base-Base interactions energy: -262.328 where: short stacking energy: -118.563 Base-Backbone interact. energy: -0.252 local terms energy: -121.383183 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -32.564 Dist. restrs. and SS energy: 3.294 (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: 342 Temperature: 1.200000 Total energy: -367.652395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.652395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.637296 (E_RNA) where: Base-Base interactions energy: -255.254 where: short stacking energy: -109.131 Base-Backbone interact. energy: 0.076 local terms energy: -115.459369 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -314.061241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.061241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.890405 (E_RNA) where: Base-Base interactions energy: -210.443 where: short stacking energy: -89.137 Base-Backbone interact. energy: -0.331 local terms energy: -104.116064 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -23.823 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: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -291.372766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.372766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.272632 (E_RNA) where: Base-Base interactions energy: -194.471 where: short stacking energy: -88.599 Base-Backbone interact. energy: -0.236 local terms energy: -100.565831 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -17.649 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -290.288842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.288842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.397697 (E_RNA) where: Base-Base interactions energy: -203.568 where: short stacking energy: -98.282 Base-Backbone interact. energy: 1.557 local terms energy: -93.386926 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -428.569023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.569023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.323550 (E_RNA) where: Base-Base interactions energy: -295.511 where: short stacking energy: -129.487 Base-Backbone interact. energy: -0.048 local terms energy: -136.764687 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -425.169184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.169184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.998886 (E_RNA) where: Base-Base interactions energy: -307.363 where: short stacking energy: -115.832 Base-Backbone interact. energy: 0.008 local terms energy: -118.644548 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -32.165 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: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -406.298513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.298513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.536342 (E_RNA) where: Base-Base interactions energy: -276.805 where: short stacking energy: -122.708 Base-Backbone interact. energy: -0.913 local terms energy: -131.818363 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -396.679611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.679611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.905200 (E_RNA) where: Base-Base interactions energy: -277.039 where: short stacking energy: -112.586 Base-Backbone interact. energy: -1.152 local terms energy: -121.713687 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -28.549 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: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -396.315082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.315082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.824691 (E_RNA) where: Base-Base interactions energy: -270.645 where: short stacking energy: -109.847 Base-Backbone interact. energy: 1.502 local terms energy: -130.682264 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -27.345 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -383.790820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.790820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.429495 (E_RNA) where: Base-Base interactions energy: -267.926 where: short stacking energy: -115.366 Base-Backbone interact. energy: -0.505 local terms energy: -115.998274 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -29.460 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -366.717406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.717406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.679332 (E_RNA) where: Base-Base interactions energy: -255.871 where: short stacking energy: -111.166 Base-Backbone interact. energy: -0.306 local terms energy: -113.501991 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -337.200213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.200213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.593654 (E_RNA) where: Base-Base interactions energy: -227.649 where: short stacking energy: -106.148 Base-Backbone interact. energy: -0.796 local terms energy: -113.148454 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -23.142 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -318.843205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.843205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.429525 (E_RNA) where: Base-Base interactions energy: -210.407 where: short stacking energy: -95.064 Base-Backbone interact. energy: -1.861 local terms energy: -109.161067 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -302.104866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.104866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.202197 (E_RNA) where: Base-Base interactions energy: -197.001 where: short stacking energy: -91.378 Base-Backbone interact. energy: -0.013 local terms energy: -107.188511 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -23.842 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -422.299082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.299082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.385369 (E_RNA) where: Base-Base interactions energy: -295.141 where: short stacking energy: -119.657 Base-Backbone interact. energy: -0.475 local terms energy: -129.769437 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -420.103647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.103647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.895723 (E_RNA) where: Base-Base interactions energy: -286.425 where: short stacking energy: -122.850 Base-Backbone interact. energy: -0.520 local terms energy: -133.951398 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -423.245749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.245749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.071138 (E_RNA) where: Base-Base interactions energy: -286.101 where: short stacking energy: -118.349 Base-Backbone interact. energy: -1.255 local terms energy: -138.714889 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -420.077784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.077784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.145306 (E_RNA) where: Base-Base interactions energy: -289.041 where: short stacking energy: -129.288 Base-Backbone interact. energy: -0.166 local terms energy: -133.937682 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -384.154114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.154114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.004446 (E_RNA) where: Base-Base interactions energy: -271.254 where: short stacking energy: -97.927 Base-Backbone interact. energy: -0.110 local terms energy: -113.640133 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -28.675 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -385.374419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.374419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.772409 (E_RNA) where: Base-Base interactions energy: -271.607 where: short stacking energy: -110.744 Base-Backbone interact. energy: 0.860 local terms energy: -118.025421 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -30.254 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -332.395893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.395893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.346351 (E_RNA) where: Base-Base interactions energy: -228.709 where: short stacking energy: -88.336 Base-Backbone interact. energy: -0.809 local terms energy: -104.828786 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -15.322 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -358.894182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.894182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.670744 (E_RNA) where: Base-Base interactions energy: -239.254 where: short stacking energy: -95.570 Base-Backbone interact. energy: -1.083 local terms energy: -121.333842 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -26.300 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -324.128497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.128497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.903894 (E_RNA) where: Base-Base interactions energy: -219.707 where: short stacking energy: -94.111 Base-Backbone interact. energy: -1.185 local terms energy: -104.011637 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -22.314 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -318.960758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.960758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.931694 (E_RNA) where: Base-Base interactions energy: -211.330 where: short stacking energy: -83.507 Base-Backbone interact. energy: -1.780 local terms energy: -106.821897 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -23.685 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -438.606155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.606155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.210064 (E_RNA) where: Base-Base interactions energy: -292.104 where: short stacking energy: -122.716 Base-Backbone interact. energy: -0.365 local terms energy: -149.741688 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -418.612035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.612035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.454530 (E_RNA) where: Base-Base interactions energy: -278.500 where: short stacking energy: -123.227 Base-Backbone interact. energy: -1.014 local terms energy: -142.941331 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -420.935816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.935816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.789215 (E_RNA) where: Base-Base interactions energy: -282.995 where: short stacking energy: -120.811 Base-Backbone interact. energy: -4.242 local terms energy: -136.552087 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -409.683311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.683311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.391656 (E_RNA) where: Base-Base interactions energy: -278.455 where: short stacking energy: -98.467 Base-Backbone interact. energy: -1.772 local terms energy: -131.165035 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -394.263997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.263997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.572830 (E_RNA) where: Base-Base interactions energy: -266.438 where: short stacking energy: -108.807 Base-Backbone interact. energy: -1.365 local terms energy: -128.769969 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -378.648108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.648108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.904361 (E_RNA) where: Base-Base interactions energy: -263.369 where: short stacking energy: -106.732 Base-Backbone interact. energy: -1.323 local terms energy: -118.212870 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -334.614524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.614524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.199430 (E_RNA) where: Base-Base interactions energy: -227.225 where: short stacking energy: -102.007 Base-Backbone interact. energy: 4.665 local terms energy: -112.639567 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -355.247334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.247334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.212333 (E_RNA) where: Base-Base interactions energy: -227.111 where: short stacking energy: -90.379 Base-Backbone interact. energy: -0.043 local terms energy: -129.058518 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -325.951905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.951905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.391016 (E_RNA) where: Base-Base interactions energy: -200.476 where: short stacking energy: -91.148 Base-Backbone interact. energy: -0.858 local terms energy: -125.057382 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -30.708 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: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -320.198658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.198658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.075076 (E_RNA) where: Base-Base interactions energy: -210.634 where: short stacking energy: -95.120 Base-Backbone interact. energy: 0.084 local terms energy: -110.525182 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -25.803 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -435.210863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.210863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.128922 (E_RNA) where: Base-Base interactions energy: -294.070 where: short stacking energy: -127.069 Base-Backbone interact. energy: -0.364 local terms energy: -143.695379 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -414.175597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.175597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.003897 (E_RNA) where: Base-Base interactions energy: -289.486 where: short stacking energy: -119.796 Base-Backbone interact. energy: -0.651 local terms energy: -126.867038 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -413.824566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.824566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.395686 (E_RNA) where: Base-Base interactions energy: -282.772 where: short stacking energy: -122.291 Base-Backbone interact. energy: -0.108 local terms energy: -132.516087 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -417.178531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.178531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.841637 (E_RNA) where: Base-Base interactions energy: -307.144 where: short stacking energy: -126.580 Base-Backbone interact. energy: -2.466 local terms energy: -111.232035 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. 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: -395.162419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.162419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.226312 (E_RNA) where: Base-Base interactions energy: -265.753 where: short stacking energy: -117.081 Base-Backbone interact. energy: -0.483 local terms energy: -130.989897 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -378.350937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.350937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.471544 (E_RNA) where: Base-Base interactions energy: -261.641 where: short stacking energy: -104.726 Base-Backbone interact. energy: -0.404 local terms energy: -120.426714 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -27.318 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -381.836293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.836293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.678872 (E_RNA) where: Base-Base interactions energy: -260.057 where: short stacking energy: -98.999 Base-Backbone interact. energy: -0.312 local terms energy: -122.309373 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -331.644973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.644973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.374640 (E_RNA) where: Base-Base interactions energy: -219.670 where: short stacking energy: -109.921 Base-Backbone interact. energy: -0.114 local terms energy: -112.590686 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -22.049 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -322.631667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.631667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.908409 (E_RNA) where: Base-Base interactions energy: -221.894 where: short stacking energy: -105.267 Base-Backbone interact. energy: 0.902 local terms energy: -102.916665 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -28.399 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -291.539452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.539452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.210240 (E_RNA) where: Base-Base interactions energy: -179.525 where: short stacking energy: -91.060 Base-Backbone interact. energy: -1.438 local terms energy: -118.247158 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -25.888 Dist. restrs. and SS energy: 7.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -436.852611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.852611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.942469 (E_RNA) where: Base-Base interactions energy: -296.751 where: short stacking energy: -134.841 Base-Backbone interact. energy: -1.833 local terms energy: -142.358522 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 4.090 (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: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -433.879879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.879879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.725880 (E_RNA) where: Base-Base interactions energy: -293.074 where: short stacking energy: -119.352 Base-Backbone interact. energy: -0.988 local terms energy: -140.663750 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -413.624572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.624572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.536693 (E_RNA) where: Base-Base interactions energy: -279.670 where: short stacking energy: -123.189 Base-Backbone interact. energy: -0.167 local terms energy: -137.699577 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -35.038 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -393.193184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.193184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.667096 (E_RNA) where: Base-Base interactions energy: -274.729 where: short stacking energy: -123.367 Base-Backbone interact. energy: -0.216 local terms energy: -122.722228 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -34.542 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -395.627723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.627723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.818426 (E_RNA) where: Base-Base interactions energy: -280.146 where: short stacking energy: -119.484 Base-Backbone interact. energy: -0.684 local terms energy: -117.987730 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -381.312456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.312456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.432320 (E_RNA) where: Base-Base interactions energy: -254.375 where: short stacking energy: -110.879 Base-Backbone interact. energy: -0.340 local terms energy: -127.717207 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -378.836697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.836697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.719703 (E_RNA) where: Base-Base interactions energy: -268.041 where: short stacking energy: -115.398 Base-Backbone interact. energy: -0.356 local terms energy: -114.322330 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -31.710 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -314.693844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.693844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.958527 (E_RNA) where: Base-Base interactions energy: -203.764 where: short stacking energy: -91.605 Base-Backbone interact. energy: -0.697 local terms energy: -112.497740 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -26.538 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -313.051839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.051839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.806031 (E_RNA) where: Base-Base interactions energy: -207.837 where: short stacking energy: -94.722 Base-Backbone interact. energy: -1.291 local terms energy: -104.678118 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -22.843 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: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -301.717104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.717104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.258736 (E_RNA) where: Base-Base interactions energy: -192.018 where: short stacking energy: -81.274 Base-Backbone interact. energy: -0.146 local terms energy: -111.094385 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -431.490095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.490095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.742345 (E_RNA) where: Base-Base interactions energy: -298.255 where: short stacking energy: -127.617 Base-Backbone interact. energy: 1.715 local terms energy: -138.201886 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -414.027118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.027118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.822287 (E_RNA) where: Base-Base interactions energy: -282.846 where: short stacking energy: -113.793 Base-Backbone interact. energy: -0.420 local terms energy: -131.556805 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -30.600 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -410.864978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.864978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.265992 (E_RNA) where: Base-Base interactions energy: -283.486 where: short stacking energy: -126.069 Base-Backbone interact. energy: -0.199 local terms energy: -130.581407 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -396.813072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.813072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.170289 (E_RNA) where: Base-Base interactions energy: -271.857 where: short stacking energy: -112.405 Base-Backbone interact. energy: -0.344 local terms energy: -127.969180 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -30.833 Dist. restrs. and SS energy: 3.357 (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: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -392.346564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.346564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.482058 (E_RNA) where: Base-Base interactions energy: -270.880 where: short stacking energy: -114.937 Base-Backbone interact. energy: 0.677 local terms energy: -125.279152 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -357.198325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.198325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.690168 (E_RNA) where: Base-Base interactions energy: -237.294 where: short stacking energy: -104.726 Base-Backbone interact. energy: -0.118 local terms energy: -124.278812 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -26.938 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -369.863049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.863049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.445575 (E_RNA) where: Base-Base interactions energy: -259.832 where: short stacking energy: -100.869 Base-Backbone interact. energy: -0.025 local terms energy: -113.588553 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -30.284 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -318.224407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.224407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.895268 (E_RNA) where: Base-Base interactions energy: -210.708 where: short stacking energy: -97.188 Base-Backbone interact. energy: -0.091 local terms energy: -118.096324 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -25.716 Dist. restrs. and SS energy: 10.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -307.129276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.129276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.965115 (E_RNA) where: Base-Base interactions energy: -208.131 where: short stacking energy: -86.191 Base-Backbone interact. energy: -1.014 local terms energy: -98.819484 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -19.078 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: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -317.408080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.408080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.623652 (E_RNA) where: Base-Base interactions energy: -219.238 where: short stacking energy: -95.117 Base-Backbone interact. energy: -1.421 local terms energy: -96.964577 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -28.068 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: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -435.653860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.653860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.980537 (E_RNA) where: Base-Base interactions energy: -294.014 where: short stacking energy: -131.150 Base-Backbone interact. energy: -0.795 local terms energy: -143.171529 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -421.444749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.444749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.893793 (E_RNA) where: Base-Base interactions energy: -294.585 where: short stacking energy: -104.600 Base-Backbone interact. energy: -1.458 local terms energy: -125.850970 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -32.010 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -407.977218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.977218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.511916 (E_RNA) where: Base-Base interactions energy: -281.925 where: short stacking energy: -125.834 Base-Backbone interact. energy: 0.197 local terms energy: -128.783518 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -408.601566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.601566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.058751 (E_RNA) where: Base-Base interactions energy: -277.165 where: short stacking energy: -117.702 Base-Backbone interact. energy: -1.151 local terms energy: -133.742244 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -31.741 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -397.366202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.366202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.789873 (E_RNA) where: Base-Base interactions energy: -277.058 where: short stacking energy: -108.692 Base-Backbone interact. energy: -0.285 local terms energy: -123.446776 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -384.805486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.805486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.256106 (E_RNA) where: Base-Base interactions energy: -260.584 where: short stacking energy: -113.920 Base-Backbone interact. energy: -0.989 local terms energy: -124.682757 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -28.852 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: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -359.978934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.978934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.238725 (E_RNA) where: Base-Base interactions energy: -251.747 where: short stacking energy: -106.647 Base-Backbone interact. energy: -0.105 local terms energy: -111.386027 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -30.162 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -304.303560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.303560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.052994 (E_RNA) where: Base-Base interactions energy: -211.581 where: short stacking energy: -96.835 Base-Backbone interact. energy: 0.960 local terms energy: -100.431140 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 6.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -291.457143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.457143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.543733 (E_RNA) where: Base-Base interactions energy: -200.542 where: short stacking energy: -89.023 Base-Backbone interact. energy: -0.111 local terms energy: -94.890795 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -21.849 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -311.823368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.823368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.254765 (E_RNA) where: Base-Base interactions energy: -207.618 where: short stacking energy: -94.650 Base-Backbone interact. energy: -1.444 local terms energy: -104.193147 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -445.499755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.499755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.494817 (E_RNA) where: Base-Base interactions energy: -300.897 where: short stacking energy: -129.034 Base-Backbone interact. energy: -2.350 local terms energy: -145.247640 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -40.792 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: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -422.819190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.819190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.577503 (E_RNA) where: Base-Base interactions energy: -290.412 where: short stacking energy: -110.811 Base-Backbone interact. energy: -0.067 local terms energy: -133.099320 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -419.084762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.084762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.184737 (E_RNA) where: Base-Base interactions energy: -289.594 where: short stacking energy: -116.548 Base-Backbone interact. energy: -0.758 local terms energy: -129.832596 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -385.228484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.228484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.411239 (E_RNA) where: Base-Base interactions energy: -264.422 where: short stacking energy: -115.122 Base-Backbone interact. energy: -0.978 local terms energy: -124.011621 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -29.874 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -402.933577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.933577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.171311 (E_RNA) where: Base-Base interactions energy: -274.146 where: short stacking energy: -122.156 Base-Backbone interact. energy: -0.959 local terms energy: -129.066855 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -33.838 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: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -389.726032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.726032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.470615 (E_RNA) where: Base-Base interactions energy: -271.970 where: short stacking energy: -115.364 Base-Backbone interact. energy: -0.230 local terms energy: -120.271518 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -345.570210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.570210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.376032 (E_RNA) where: Base-Base interactions energy: -229.391 where: short stacking energy: -113.957 Base-Backbone interact. energy: -0.020 local terms energy: -116.965027 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -27.912 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: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -356.236728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.236728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.431718 (E_RNA) where: Base-Base interactions energy: -245.783 where: short stacking energy: -112.179 Base-Backbone interact. energy: -0.303 local terms energy: -114.345707 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -333.097186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.097186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.665073 (E_RNA) where: Base-Base interactions energy: -229.947 where: short stacking energy: -99.169 Base-Backbone interact. energy: -0.037 local terms energy: -108.681366 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -27.694 Dist. restrs. and SS energy: 5.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -303.683779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.683779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.293335 (E_RNA) where: Base-Base interactions energy: -204.979 where: short stacking energy: -92.002 Base-Backbone interact. energy: -0.166 local terms energy: -103.148275 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -25.734 Dist. restrs. and SS energy: 4.610 (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: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -446.265786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.265786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.085080 (E_RNA) where: Base-Base interactions energy: -305.394 where: short stacking energy: -122.183 Base-Backbone interact. energy: 0.406 local terms energy: -144.096488 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -429.326053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.326053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.986993 (E_RNA) where: Base-Base interactions energy: -297.133 where: short stacking energy: -123.931 Base-Backbone interact. energy: -1.714 local terms energy: -131.139557 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -410.603337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.603337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.516049 (E_RNA) where: Base-Base interactions energy: -287.629 where: short stacking energy: -108.019 Base-Backbone interact. energy: -1.033 local terms energy: -122.854201 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -27.613 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -389.455224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.455224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.580170 (E_RNA) where: Base-Base interactions energy: -263.781 where: short stacking energy: -111.963 Base-Backbone interact. energy: -0.728 local terms energy: -126.070194 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -384.015566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.015566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.343809 (E_RNA) where: Base-Base interactions energy: -255.224 where: short stacking energy: -109.842 Base-Backbone interact. energy: -0.731 local terms energy: -131.388510 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -30.843 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -388.114482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.114482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.054466 (E_RNA) where: Base-Base interactions energy: -266.958 where: short stacking energy: -103.178 Base-Backbone interact. energy: -0.211 local terms energy: -123.885213 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -338.905378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.905378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.355072 (E_RNA) where: Base-Base interactions energy: -233.818 where: short stacking energy: -105.674 Base-Backbone interact. energy: -0.087 local terms energy: -105.449530 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -26.096 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: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -342.932268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.932268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.200463 (E_RNA) where: Base-Base interactions energy: -231.260 where: short stacking energy: -94.051 Base-Backbone interact. energy: 0.689 local terms energy: -116.629459 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -26.843 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -305.813957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.813957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.677613 (E_RNA) where: Base-Base interactions energy: -195.645 where: short stacking energy: -96.258 Base-Backbone interact. energy: -0.134 local terms energy: -110.898863 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -289.108227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.108227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.411197 (E_RNA) where: Base-Base interactions energy: -193.982 where: short stacking energy: -95.411 Base-Backbone interact. energy: -0.779 local terms energy: -97.649688 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -12.599 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -20.628 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -429.331987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.331987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.971159 (E_RNA) where: Base-Base interactions energy: -293.921 where: short stacking energy: -116.840 Base-Backbone interact. energy: -0.625 local terms energy: -135.425095 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -438.775118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.775118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.486952 (E_RNA) where: Base-Base interactions energy: -300.578 where: short stacking energy: -116.430 Base-Backbone interact. energy: -0.944 local terms energy: -140.965421 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -406.460091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.460091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.326710 (E_RNA) where: Base-Base interactions energy: -281.944 where: short stacking energy: -109.088 Base-Backbone interact. energy: -0.411 local terms energy: -127.972107 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -396.997250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.997250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.855219 (E_RNA) where: Base-Base interactions energy: -266.250 where: short stacking energy: -125.682 Base-Backbone interact. energy: -1.363 local terms energy: -132.241990 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -394.106770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.106770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.886561 (E_RNA) where: Base-Base interactions energy: -269.787 where: short stacking energy: -102.261 Base-Backbone interact. energy: 2.495 local terms energy: -128.594155 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -28.744 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: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -393.220359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.220359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.216706 (E_RNA) where: Base-Base interactions energy: -278.992 where: short stacking energy: -108.049 Base-Backbone interact. energy: -1.084 local terms energy: -115.140417 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -353.164831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.164831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.764702 (E_RNA) where: Base-Base interactions energy: -228.505 where: short stacking energy: -106.440 Base-Backbone interact. energy: -0.010 local terms energy: -125.249008 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -350.898804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.898804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.255513 (E_RNA) where: Base-Base interactions energy: -241.551 where: short stacking energy: -98.879 Base-Backbone interact. energy: -0.711 local terms energy: -112.994116 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -299.955123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.955123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.791893 (E_RNA) where: Base-Base interactions energy: -196.086 where: short stacking energy: -75.925 Base-Backbone interact. energy: -0.209 local terms energy: -105.496740 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -16.291 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: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -301.210641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.210641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.327107 (E_RNA) where: Base-Base interactions energy: -214.849 where: short stacking energy: -86.130 Base-Backbone interact. energy: 0.238 local terms energy: -90.715577 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -438.803163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.803163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.388467 (E_RNA) where: Base-Base interactions energy: -289.701 where: short stacking energy: -125.447 Base-Backbone interact. energy: -2.559 local terms energy: -147.127692 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -425.001761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.001761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.879745 (E_RNA) where: Base-Base interactions energy: -293.605 where: short stacking energy: -117.904 Base-Backbone interact. energy: -1.371 local terms energy: -133.904031 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -403.208713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.208713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.699074 (E_RNA) where: Base-Base interactions energy: -276.700 where: short stacking energy: -120.900 Base-Backbone interact. energy: -0.543 local terms energy: -129.456422 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -413.675660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.675660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.754054 (E_RNA) where: Base-Base interactions energy: -291.260 where: short stacking energy: -121.585 Base-Backbone interact. energy: 1.448 local terms energy: -124.942361 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -391.788404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.788404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.169865 (E_RNA) where: Base-Base interactions energy: -276.208 where: short stacking energy: -108.307 Base-Backbone interact. energy: -1.200 local terms energy: -114.762555 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -29.784 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: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -382.596326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.596326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.829627 (E_RNA) where: Base-Base interactions energy: -281.768 where: short stacking energy: -110.706 Base-Backbone interact. energy: 0.542 local terms energy: -104.603661 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -23.537 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -328.028064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.028064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.462082 (E_RNA) where: Base-Base interactions energy: -212.573 where: short stacking energy: -94.282 Base-Backbone interact. energy: -0.645 local terms energy: -115.243932 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -24.514 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: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -338.371483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.371483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.579596 (E_RNA) where: Base-Base interactions energy: -239.097 where: short stacking energy: -103.707 Base-Backbone interact. energy: -0.229 local terms energy: -103.253712 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 4.208 (S_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: 353 Temperature: 1.300000 Total energy: -310.373609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.373609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.976032 (E_RNA) where: Base-Base interactions energy: -215.823 where: short stacking energy: -105.673 Base-Backbone interact. energy: -0.082 local terms energy: -95.070764 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -22.365 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: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -303.565405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.565405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.305445 (E_RNA) where: Base-Base interactions energy: -209.052 where: short stacking energy: -86.782 Base-Backbone interact. energy: -0.208 local terms energy: -95.044639 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -19.757 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -443.310656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.310656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.291926 (E_RNA) where: Base-Base interactions energy: -298.811 where: short stacking energy: -127.103 Base-Backbone interact. energy: -1.098 local terms energy: -145.383274 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -421.966681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.966681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.600118 (E_RNA) where: Base-Base interactions energy: -292.634 where: short stacking energy: -120.941 Base-Backbone interact. energy: -1.628 local terms energy: -128.337966 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -33.458 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: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -408.040886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.040886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.808729 (E_RNA) where: Base-Base interactions energy: -270.587 where: short stacking energy: -102.271 Base-Backbone interact. energy: -0.337 local terms energy: -137.884184 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -30.133 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: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -403.835277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.835277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.307576 (E_RNA) where: Base-Base interactions energy: -275.414 where: short stacking energy: -114.829 Base-Backbone interact. energy: -0.328 local terms energy: -131.566058 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -393.210334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.210334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.231174 (E_RNA) where: Base-Base interactions energy: -274.308 where: short stacking energy: -109.084 Base-Backbone interact. energy: -1.489 local terms energy: -118.434471 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -392.372531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.372531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.761261 (E_RNA) where: Base-Base interactions energy: -274.631 where: short stacking energy: -104.383 Base-Backbone interact. energy: -0.364 local terms energy: -117.767020 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -30.879 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: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -328.598217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.598217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.016264 (E_RNA) where: Base-Base interactions energy: -211.085 where: short stacking energy: -90.285 Base-Backbone interact. energy: 0.378 local terms energy: -118.309374 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -23.348 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: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -312.876362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.876362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.293408 (E_RNA) where: Base-Base interactions energy: -199.670 where: short stacking energy: -93.254 Base-Backbone interact. energy: -0.235 local terms energy: -116.388374 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 3.417 (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: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -320.051523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.051523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.354835 (E_RNA) where: Base-Base interactions energy: -205.521 where: short stacking energy: -90.416 Base-Backbone interact. energy: -1.091 local terms energy: -114.742658 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -287.041403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.041403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.481601 (E_RNA) where: Base-Base interactions energy: -176.807 where: short stacking energy: -79.548 Base-Backbone interact. energy: -0.695 local terms energy: -111.980391 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -18.053 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -440.014648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.014648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.861118 (E_RNA) where: Base-Base interactions energy: -305.142 where: short stacking energy: -122.207 Base-Backbone interact. energy: -0.207 local terms energy: -137.512892 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -418.643173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.643173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.615872 (E_RNA) where: Base-Base interactions energy: -287.625 where: short stacking energy: -112.210 Base-Backbone interact. energy: -0.986 local terms energy: -131.005157 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -408.628672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.628672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.844079 (E_RNA) where: Base-Base interactions energy: -276.876 where: short stacking energy: -115.537 Base-Backbone interact. energy: -1.031 local terms energy: -130.936735 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -32.649 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: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -393.654101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.654101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.850615 (E_RNA) where: Base-Base interactions energy: -277.435 where: short stacking energy: -115.212 Base-Backbone interact. energy: -0.443 local terms energy: -118.972156 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -397.869333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.869333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.019599 (E_RNA) where: Base-Base interactions energy: -262.458 where: short stacking energy: -113.140 Base-Backbone interact. energy: 0.335 local terms energy: -138.897408 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 3.150 (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: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -333.553078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.553078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.116618 (E_RNA) where: Base-Base interactions energy: -214.684 where: short stacking energy: -89.021 Base-Backbone interact. energy: -0.432 local terms energy: -119.000598 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -26.908 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: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -342.577489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.577489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.308142 (E_RNA) where: Base-Base interactions energy: -239.051 where: short stacking energy: -97.154 Base-Backbone interact. energy: -0.728 local terms energy: -105.529338 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -335.005290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.005290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.604996 (E_RNA) where: Base-Base interactions energy: -216.842 where: short stacking energy: -100.631 Base-Backbone interact. energy: -1.795 local terms energy: -119.967983 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -27.179 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -310.216373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.216373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.824971 (E_RNA) where: Base-Base interactions energy: -199.491 where: short stacking energy: -85.448 Base-Backbone interact. energy: 0.621 local terms energy: -111.955440 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -21.298 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -299.225121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.225121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.795766 (E_RNA) where: Base-Base interactions energy: -199.022 where: short stacking energy: -90.314 Base-Backbone interact. energy: -0.617 local terms energy: -100.156913 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -17.535 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: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -429.703566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.703566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.448643 (E_RNA) where: Base-Base interactions energy: -292.037 where: short stacking energy: -129.857 Base-Backbone interact. energy: -1.394 local terms energy: -140.017451 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -422.238766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.238766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.889256 (E_RNA) where: Base-Base interactions energy: -286.968 where: short stacking energy: -126.930 Base-Backbone interact. energy: -1.834 local terms energy: -136.086810 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -416.207209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.207209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.846471 (E_RNA) where: Base-Base interactions energy: -283.979 where: short stacking energy: -115.415 Base-Backbone interact. energy: -1.290 local terms energy: -134.576973 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -402.825826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.825826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.269798 (E_RNA) where: Base-Base interactions energy: -274.067 where: short stacking energy: -108.570 Base-Backbone interact. energy: -0.430 local terms energy: -131.772883 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 3.444 (S_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: 356 Temperature: 1.100000 Total energy: -351.225765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.225765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.894315 (E_RNA) where: Base-Base interactions energy: -234.517 where: short stacking energy: -102.914 Base-Backbone interact. energy: -1.394 local terms energy: -117.982878 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -27.540 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: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -377.608875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.608875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.119005 (E_RNA) where: Base-Base interactions energy: -262.453 where: short stacking energy: -121.160 Base-Backbone interact. energy: -0.074 local terms energy: -118.591856 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -34.028 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -339.868250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.868250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.971116 (E_RNA) where: Base-Base interactions energy: -222.399 where: short stacking energy: -100.538 Base-Backbone interact. energy: -0.150 local terms energy: -117.421892 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -25.847 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: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -340.484884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.484884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.575592 (E_RNA) where: Base-Base interactions energy: -231.814 where: short stacking energy: -108.186 Base-Backbone interact. energy: -0.987 local terms energy: -107.774062 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -35.595 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: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -323.214748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.214748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.923369 (E_RNA) where: Base-Base interactions energy: -213.746 where: short stacking energy: -92.589 Base-Backbone interact. energy: -0.646 local terms energy: -109.530843 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -26.273 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: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -301.592601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.592601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.455212 (E_RNA) where: Base-Base interactions energy: -194.620 where: short stacking energy: -94.520 Base-Backbone interact. energy: -0.187 local terms energy: -108.648279 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -433.142881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.142881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.290886 (E_RNA) where: Base-Base interactions energy: -300.831 where: short stacking energy: -134.546 Base-Backbone interact. energy: -0.102 local terms energy: -135.357192 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -404.427599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.427599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.029029 (E_RNA) where: Base-Base interactions energy: -274.863 where: short stacking energy: -125.230 Base-Backbone interact. energy: -0.799 local terms energy: -132.366795 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -32.916 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -411.419137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.419137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.619723 (E_RNA) where: Base-Base interactions energy: -275.312 where: short stacking energy: -125.835 Base-Backbone interact. energy: -0.510 local terms energy: -138.797434 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -390.201179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.201179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.407453 (E_RNA) where: Base-Base interactions energy: -270.355 where: short stacking energy: -113.581 Base-Backbone interact. energy: -0.088 local terms energy: -121.964086 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -33.331 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -350.437703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.437703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.712095 (E_RNA) where: Base-Base interactions energy: -232.133 where: short stacking energy: -109.622 Base-Backbone interact. energy: -0.084 local terms energy: -119.495122 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -382.267064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.267064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.751441 (E_RNA) where: Base-Base interactions energy: -256.748 where: short stacking energy: -113.435 Base-Backbone interact. energy: -0.675 local terms energy: -128.328212 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -345.441663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.441663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.837245 (E_RNA) where: Base-Base interactions energy: -232.775 where: short stacking energy: -107.823 Base-Backbone interact. energy: -0.335 local terms energy: -112.728017 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -31.393 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: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -334.555597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.555597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.707471 (E_RNA) where: Base-Base interactions energy: -221.239 where: short stacking energy: -100.195 Base-Backbone interact. energy: -0.408 local terms energy: -113.060818 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -23.150 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: 357 Temperature: 1.300000 Total energy: -320.296881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.296881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.601345 (E_RNA) where: Base-Base interactions energy: -216.236 where: short stacking energy: -93.562 Base-Backbone interact. energy: 0.170 local terms energy: -106.536119 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -24.443 Dist. restrs. and SS energy: 2.304 (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: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -289.365818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.365818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.698722 (E_RNA) where: Base-Base interactions energy: -188.398 where: short stacking energy: -80.875 Base-Backbone interact. energy: -1.483 local terms energy: -101.817426 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -22.372 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -432.007422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.007422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.761188 (E_RNA) where: Base-Base interactions energy: -296.359 where: short stacking energy: -127.300 Base-Backbone interact. energy: -1.093 local terms energy: -138.309510 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -34.198 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -409.748378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.748378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.835308 (E_RNA) where: Base-Base interactions energy: -280.979 where: short stacking energy: -121.765 Base-Backbone interact. energy: -0.436 local terms energy: -132.420470 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -412.217212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.217212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.707623 (E_RNA) where: Base-Base interactions energy: -272.519 where: short stacking energy: -127.740 Base-Backbone interact. energy: -1.284 local terms energy: -141.904530 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -395.885540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.885540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.838768 (E_RNA) where: Base-Base interactions energy: -271.594 where: short stacking energy: -110.291 Base-Backbone interact. energy: -1.150 local terms energy: -126.093874 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -376.879901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.879901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.745009 (E_RNA) where: Base-Base interactions energy: -249.120 where: short stacking energy: -118.444 Base-Backbone interact. energy: -0.468 local terms energy: -131.157463 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -363.907466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.907466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.063094 (E_RNA) where: Base-Base interactions energy: -238.482 where: short stacking energy: -109.369 Base-Backbone interact. energy: -0.352 local terms energy: -125.228280 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -30.458 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: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -333.796814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.796814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.074325 (E_RNA) where: Base-Base interactions energy: -217.628 where: short stacking energy: -96.842 Base-Backbone interact. energy: -0.459 local terms energy: -116.987461 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -27.861 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -343.247287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.247287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.207500 (E_RNA) where: Base-Base interactions energy: -240.090 where: short stacking energy: -99.842 Base-Backbone interact. energy: -1.066 local terms energy: -106.050958 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -23.733 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -317.501955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.501955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.730172 (E_RNA) where: Base-Base interactions energy: -208.268 where: short stacking energy: -87.679 Base-Backbone interact. energy: 0.901 local terms energy: -111.362777 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -21.005 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -301.198936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.198936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.768757 (E_RNA) where: Base-Base interactions energy: -203.080 where: short stacking energy: -90.503 Base-Backbone interact. energy: -0.655 local terms energy: -99.033360 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -429.788873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.788873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.193620 (E_RNA) where: Base-Base interactions energy: -293.081 where: short stacking energy: -123.064 Base-Backbone interact. energy: -1.863 local terms energy: -137.248903 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -33.027 Dist. restrs. and SS energy: 2.405 (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: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -425.513980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.513980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.582915 (E_RNA) where: Base-Base interactions energy: -289.561 where: short stacking energy: -116.262 Base-Backbone interact. energy: -1.413 local terms energy: -136.608918 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 2.069 (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: 359 Temperature: 1.000000 Total energy: -414.561708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.561708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.720718 (E_RNA) where: Base-Base interactions energy: -279.469 where: short stacking energy: -112.871 Base-Backbone interact. energy: -0.201 local terms energy: -138.050873 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -404.297172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.297172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.070735 (E_RNA) where: Base-Base interactions energy: -282.418 where: short stacking energy: -124.283 Base-Backbone interact. energy: -0.708 local terms energy: -124.944967 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -31.114 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -397.589493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.589493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.683669 (E_RNA) where: Base-Base interactions energy: -281.110 where: short stacking energy: -116.491 Base-Backbone interact. energy: -0.288 local terms energy: -120.285587 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -361.081538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.081538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.023483 (E_RNA) where: Base-Base interactions energy: -228.330 where: short stacking energy: -109.144 Base-Backbone interact. energy: -0.028 local terms energy: -135.665464 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -30.132 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -354.169009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.169009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.420511 (E_RNA) where: Base-Base interactions energy: -227.810 where: short stacking energy: -114.038 Base-Backbone interact. energy: -1.577 local terms energy: -125.033587 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -30.688 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: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -372.337002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.337002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.576999 (E_RNA) where: Base-Base interactions energy: -255.721 where: short stacking energy: -106.668 Base-Backbone interact. energy: -1.777 local terms energy: -118.079265 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -24.307 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -308.335225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.335225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.981979 (E_RNA) where: Base-Base interactions energy: -208.846 where: short stacking energy: -93.912 Base-Backbone interact. energy: -0.536 local terms energy: -99.600454 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -19.586 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -277.010439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.010439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.241376 (E_RNA) where: Base-Base interactions energy: -187.153 where: short stacking energy: -79.039 Base-Backbone interact. energy: -0.569 local terms energy: -91.518661 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -14.064 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -425.097652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.097652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.755088 (E_RNA) where: Base-Base interactions energy: -289.473 where: short stacking energy: -128.554 Base-Backbone interact. energy: -1.250 local terms energy: -137.031889 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -415.446576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.446576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.724658 (E_RNA) where: Base-Base interactions energy: -280.542 where: short stacking energy: -119.302 Base-Backbone interact. energy: -1.536 local terms energy: -135.647092 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -436.897833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.897833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.156497 (E_RNA) where: Base-Base interactions energy: -295.148 where: short stacking energy: -121.627 Base-Backbone interact. energy: -1.966 local terms energy: -142.042764 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -405.313657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.313657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.312471 (E_RNA) where: Base-Base interactions energy: -276.403 where: short stacking energy: -114.638 Base-Backbone interact. energy: -0.299 local terms energy: -131.611305 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -404.673135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.673135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.750611 (E_RNA) where: Base-Base interactions energy: -282.163 where: short stacking energy: -112.369 Base-Backbone interact. energy: -2.073 local terms energy: -123.514229 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -33.740 Dist. restrs. and SS energy: 3.077 (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: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -345.277031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.277031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.552340 (E_RNA) where: Base-Base interactions energy: -229.256 where: short stacking energy: -106.930 Base-Backbone interact. energy: -1.513 local terms energy: -115.783315 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -26.032 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -388.034526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.034526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.016643 (E_RNA) where: Base-Base interactions energy: -264.940 where: short stacking energy: -111.740 Base-Backbone interact. energy: -0.150 local terms energy: -124.926757 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -31.000 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -355.261648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.261648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.746320 (E_RNA) where: Base-Base interactions energy: -227.898 where: short stacking energy: -123.631 Base-Backbone interact. energy: -0.932 local terms energy: -126.916520 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -304.748130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.748130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.741974 (E_RNA) where: Base-Base interactions energy: -195.321 where: short stacking energy: -93.551 Base-Backbone interact. energy: -1.241 local terms energy: -110.179578 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -291.271793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.271793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.849153 (E_RNA) where: Base-Base interactions energy: -207.321 where: short stacking energy: -85.946 Base-Backbone interact. energy: -0.218 local terms energy: -84.310134 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -20.585 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -438.781047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.781047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.329853 (E_RNA) where: Base-Base interactions energy: -300.075 where: short stacking energy: -135.983 Base-Backbone interact. energy: -0.779 local terms energy: -141.475343 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -439.409542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.409542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.032349 (E_RNA) where: Base-Base interactions energy: -302.679 where: short stacking energy: -125.492 Base-Backbone interact. energy: -1.394 local terms energy: -137.958710 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -418.972602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.972602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.642112 (E_RNA) where: Base-Base interactions energy: -282.832 where: short stacking energy: -121.843 Base-Backbone interact. energy: -1.358 local terms energy: -137.451774 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -416.789454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.789454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.721989 (E_RNA) where: Base-Base interactions energy: -287.335 where: short stacking energy: -123.477 Base-Backbone interact. energy: 0.795 local terms energy: -134.182256 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 3.933 (S_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: 361 Temperature: 1.100000 Total energy: -396.884636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.884636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.337993 (E_RNA) where: Base-Base interactions energy: -268.042 where: short stacking energy: -114.470 Base-Backbone interact. energy: -0.395 local terms energy: -131.901075 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -401.590915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.590915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.209802 (E_RNA) where: Base-Base interactions energy: -270.742 where: short stacking energy: -115.610 Base-Backbone interact. energy: -0.415 local terms energy: -131.052309 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -31.596 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -340.613236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.613236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.004702 (E_RNA) where: Base-Base interactions energy: -226.621 where: short stacking energy: -104.860 Base-Backbone interact. energy: -0.874 local terms energy: -113.509644 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -311.948544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.948544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.652385 (E_RNA) where: Base-Base interactions energy: -221.021 where: short stacking energy: -92.623 Base-Backbone interact. energy: 0.974 local terms energy: -95.604864 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -17.117 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -321.170080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.170080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.094391 (E_RNA) where: Base-Base interactions energy: -219.330 where: short stacking energy: -101.901 Base-Backbone interact. energy: -0.546 local terms energy: -102.218479 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -27.290 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -310.850181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.850181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.037412 (E_RNA) where: Base-Base interactions energy: -210.952 where: short stacking energy: -101.760 Base-Backbone interact. energy: -0.017 local terms energy: -102.068057 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -447.791063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.791063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.658193 (E_RNA) where: Base-Base interactions energy: -308.632 where: short stacking energy: -117.725 Base-Backbone interact. energy: -1.085 local terms energy: -141.941045 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -428.119115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.119115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.824018 (E_RNA) where: Base-Base interactions energy: -293.801 where: short stacking energy: -129.523 Base-Backbone interact. energy: -1.704 local terms energy: -135.318961 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -414.412772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.412772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.607669 (E_RNA) where: Base-Base interactions energy: -279.446 where: short stacking energy: -116.005 Base-Backbone interact. energy: -1.616 local terms energy: -137.546333 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -425.314257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.314257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.936232 (E_RNA) where: Base-Base interactions energy: -293.760 where: short stacking energy: -124.888 Base-Backbone interact. energy: -0.726 local terms energy: -134.450561 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -404.480273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.480273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.467968 (E_RNA) where: Base-Base interactions energy: -263.926 where: short stacking energy: -122.828 Base-Backbone interact. energy: -2.223 local terms energy: -142.318875 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -390.159773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.159773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.162421 (E_RNA) where: Base-Base interactions energy: -264.499 where: short stacking energy: -118.159 Base-Backbone interact. energy: -0.417 local terms energy: -126.246864 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -332.744802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.744802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.574870 (E_RNA) where: Base-Base interactions energy: -217.687 where: short stacking energy: -103.383 Base-Backbone interact. energy: -1.749 local terms energy: -114.139089 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -327.063750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.063750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.813775 (E_RNA) where: Base-Base interactions energy: -207.009 where: short stacking energy: -97.478 Base-Backbone interact. energy: 0.059 local terms energy: -120.863704 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -25.915 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -330.514816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.514816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.983992 (E_RNA) where: Base-Base interactions energy: -217.994 where: short stacking energy: -98.976 Base-Backbone interact. energy: -0.721 local terms energy: -112.268997 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -26.871 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: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -312.142951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.142951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.956974 (E_RNA) where: Base-Base interactions energy: -205.293 where: short stacking energy: -99.441 Base-Backbone interact. energy: -0.735 local terms energy: -106.929031 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -23.104 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: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -454.366987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.366987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.177288 (E_RNA) where: Base-Base interactions energy: -322.831 where: short stacking energy: -139.500 Base-Backbone interact. energy: -1.389 local terms energy: -132.956710 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -418.558136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.558136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.770869 (E_RNA) where: Base-Base interactions energy: -285.786 where: short stacking energy: -118.855 Base-Backbone interact. energy: -0.432 local terms energy: -135.552894 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -407.035788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.035788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.625256 (E_RNA) where: Base-Base interactions energy: -275.362 where: short stacking energy: -114.675 Base-Backbone interact. energy: -1.728 local terms energy: -133.535115 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -29.731 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -412.630651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.630651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.656325 (E_RNA) where: Base-Base interactions energy: -285.752 where: short stacking energy: -122.997 Base-Backbone interact. energy: -1.252 local terms energy: -129.652465 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 4.026 (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: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -398.756968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.756968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.260959 (E_RNA) where: Base-Base interactions energy: -283.763 where: short stacking energy: -119.779 Base-Backbone interact. energy: -0.121 local terms energy: -118.377186 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -32.024 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -343.071202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.071202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.660332 (E_RNA) where: Base-Base interactions energy: -227.532 where: short stacking energy: -101.356 Base-Backbone interact. energy: -0.293 local terms energy: -115.834481 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -23.720 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: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -380.699363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.699363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.220607 (E_RNA) where: Base-Base interactions energy: -259.408 where: short stacking energy: -108.677 Base-Backbone interact. energy: -0.912 local terms energy: -120.900458 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -33.104 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: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -341.949379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.949379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.808132 (E_RNA) where: Base-Base interactions energy: -222.329 where: short stacking energy: -93.102 Base-Backbone interact. energy: -1.347 local terms energy: -119.131980 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -30.599 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -323.861676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.861676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.263339 (E_RNA) where: Base-Base interactions energy: -207.506 where: short stacking energy: -90.864 Base-Backbone interact. energy: -0.642 local terms energy: -116.115831 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -29.013 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: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -319.172594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.172594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.267377 (E_RNA) where: Base-Base interactions energy: -220.343 where: short stacking energy: -86.071 Base-Backbone interact. energy: -0.291 local terms energy: -99.633085 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -23.033 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -425.025978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.025978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.532361 (E_RNA) where: Base-Base interactions energy: -289.989 where: short stacking energy: -115.545 Base-Backbone interact. energy: -0.187 local terms energy: -138.356030 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -434.541727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.541727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.703694 (E_RNA) where: Base-Base interactions energy: -303.168 where: short stacking energy: -132.867 Base-Backbone interact. energy: -0.861 local terms energy: -133.674729 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 3.162 (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: 364 Temperature: 1.000000 Total energy: -406.629219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.629219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.196757 (E_RNA) where: Base-Base interactions energy: -277.262 where: short stacking energy: -116.410 Base-Backbone interact. energy: -1.837 local terms energy: -128.097641 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -402.948210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.948210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.841456 (E_RNA) where: Base-Base interactions energy: -279.155 where: short stacking energy: -125.288 Base-Backbone interact. energy: -0.042 local terms energy: -127.644790 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -30.662 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -400.210168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.210168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.686482 (E_RNA) where: Base-Base interactions energy: -280.185 where: short stacking energy: -112.602 Base-Backbone interact. energy: -0.970 local terms energy: -123.531481 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -355.317437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.317437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.615402 (E_RNA) where: Base-Base interactions energy: -237.894 where: short stacking energy: -120.398 Base-Backbone interact. energy: -0.436 local terms energy: -118.285649 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -29.718 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -371.108684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.108684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.052936 (E_RNA) where: Base-Base interactions energy: -265.103 where: short stacking energy: -106.810 Base-Backbone interact. energy: -1.010 local terms energy: -105.939570 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -313.914684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.914684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.637470 (E_RNA) where: Base-Base interactions energy: -203.415 where: short stacking energy: -84.601 Base-Backbone interact. energy: -0.855 local terms energy: -113.367656 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -14.560 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -296.698532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.698532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.095275 (E_RNA) where: Base-Base interactions energy: -195.282 where: short stacking energy: -94.860 Base-Backbone interact. energy: 0.608 local terms energy: -104.421546 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -279.960833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.960833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.817446 (E_RNA) where: Base-Base interactions energy: -189.001 where: short stacking energy: -78.512 Base-Backbone interact. energy: 1.254 local terms energy: -93.070521 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -18.172 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: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -425.833301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.833301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.439955 (E_RNA) where: Base-Base interactions energy: -288.492 where: short stacking energy: -121.601 Base-Backbone interact. energy: 0.242 local terms energy: -141.189570 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -441.002105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.002105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.026404 (E_RNA) where: Base-Base interactions energy: -306.559 where: short stacking energy: -130.055 Base-Backbone interact. energy: -0.450 local terms energy: -138.018151 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 4.024 (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: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -416.906708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.906708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.072794 (E_RNA) where: Base-Base interactions energy: -278.433 where: short stacking energy: -112.773 Base-Backbone interact. energy: -0.862 local terms energy: -138.778104 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -33.479 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: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -417.898597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.898597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.843617 (E_RNA) where: Base-Base interactions energy: -285.487 where: short stacking energy: -112.484 Base-Backbone interact. energy: -0.399 local terms energy: -135.956757 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 3.945 (S_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: 365 Temperature: 1.100000 Total energy: -400.173798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.173798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.197624 (E_RNA) where: Base-Base interactions energy: -276.836 where: short stacking energy: -115.310 Base-Backbone interact. energy: -0.942 local terms energy: -125.419123 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -32.447 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -391.791968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.791968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.526746 (E_RNA) where: Base-Base interactions energy: -259.657 where: short stacking energy: -105.005 Base-Backbone interact. energy: -0.044 local terms energy: -132.825533 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -372.039351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.039351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.882322 (E_RNA) where: Base-Base interactions energy: -257.773 where: short stacking energy: -99.458 Base-Backbone interact. energy: -0.989 local terms energy: -114.120486 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -30.483 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -305.792991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.792991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.023072 (E_RNA) where: Base-Base interactions energy: -193.430 where: short stacking energy: -85.423 Base-Backbone interact. energy: -1.810 local terms energy: -111.782672 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -23.059 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -320.132377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.132377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.972782 (E_RNA) where: Base-Base interactions energy: -209.327 where: short stacking energy: -81.842 Base-Backbone interact. energy: 0.147 local terms energy: -113.792867 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -28.022 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -326.185651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.185651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.765636 (E_RNA) where: Base-Base interactions energy: -211.411 where: short stacking energy: -108.573 Base-Backbone interact. energy: -1.117 local terms energy: -114.237554 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -25.902 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -451.796156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.796156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.139453 (E_RNA) where: Base-Base interactions energy: -315.252 where: short stacking energy: -135.230 Base-Backbone interact. energy: -2.331 local terms energy: -136.556320 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -421.641287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.641287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.469764 (E_RNA) where: Base-Base interactions energy: -286.185 where: short stacking energy: -112.881 Base-Backbone interact. energy: -0.962 local terms energy: -137.321939 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -412.646566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.646566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.904290 (E_RNA) where: Base-Base interactions energy: -278.851 where: short stacking energy: -116.006 Base-Backbone interact. energy: 0.436 local terms energy: -137.489444 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -407.400374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.400374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.336010 (E_RNA) where: Base-Base interactions energy: -270.410 where: short stacking energy: -116.580 Base-Backbone interact. energy: -0.793 local terms energy: -137.132911 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -29.945 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -374.981268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.981268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.748784 (E_RNA) where: Base-Base interactions energy: -243.531 where: short stacking energy: -123.070 Base-Backbone interact. energy: -0.481 local terms energy: -131.736791 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -389.816483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.816483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.910339 (E_RNA) where: Base-Base interactions energy: -253.526 where: short stacking energy: -113.761 Base-Backbone interact. energy: -0.130 local terms energy: -139.254154 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -379.280302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.280302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.008140 (E_RNA) where: Base-Base interactions energy: -252.958 where: short stacking energy: -110.555 Base-Backbone interact. energy: -0.358 local terms energy: -126.691961 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -30.818 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -325.397350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.397350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.602843 (E_RNA) where: Base-Base interactions energy: -210.962 where: short stacking energy: -101.041 Base-Backbone interact. energy: -0.093 local terms energy: -114.547603 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -26.428 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: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -316.541960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.541960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.966869 (E_RNA) where: Base-Base interactions energy: -211.176 where: short stacking energy: -101.969 Base-Backbone interact. energy: 0.311 local terms energy: -106.101545 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -23.623 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -326.370404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.370404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.936184 (E_RNA) where: Base-Base interactions energy: -215.780 where: short stacking energy: -88.371 Base-Backbone interact. energy: -0.900 local terms energy: -110.255977 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -24.886 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -447.646049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.646049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.764009 (E_RNA) where: Base-Base interactions energy: -312.188 where: short stacking energy: -133.246 Base-Backbone interact. energy: 0.448 local terms energy: -139.023536 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -423.342974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.342974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.358566 (E_RNA) where: Base-Base interactions energy: -278.983 where: short stacking energy: -115.373 Base-Backbone interact. energy: -0.403 local terms energy: -146.972631 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -411.869182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.869182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.626299 (E_RNA) where: Base-Base interactions energy: -285.432 where: short stacking energy: -117.828 Base-Backbone interact. energy: -0.039 local terms energy: -130.154760 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -31.300 Dist. restrs. and SS energy: 3.757 (S_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: 367 Temperature: 1.050000 Total energy: -401.140094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.140094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.147055 (E_RNA) where: Base-Base interactions energy: -273.265 where: short stacking energy: -110.906 Base-Backbone interact. energy: -0.849 local terms energy: -128.032785 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -30.942 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -366.989934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.989934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.138190 (E_RNA) where: Base-Base interactions energy: -237.246 where: short stacking energy: -110.450 Base-Backbone interact. energy: 0.641 local terms energy: -132.533705 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 2.148 (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: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -398.926612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.926612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.502619 (E_RNA) where: Base-Base interactions energy: -263.672 where: short stacking energy: -116.000 Base-Backbone interact. energy: -0.177 local terms energy: -135.653488 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -31.727 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: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -366.632366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.632366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.902147 (E_RNA) where: Base-Base interactions energy: -242.295 where: short stacking energy: -105.541 Base-Backbone interact. energy: -0.276 local terms energy: -125.331517 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -33.139 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -330.601097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.601097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.289980 (E_RNA) where: Base-Base interactions energy: -219.581 where: short stacking energy: -109.029 Base-Backbone interact. energy: -0.368 local terms energy: -111.341274 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -292.085872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.085872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.242875 (E_RNA) where: Base-Base interactions energy: -190.513 where: short stacking energy: -89.986 Base-Backbone interact. energy: -1.128 local terms energy: -103.601903 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -28.777 Dist. restrs. and SS energy: 3.157 (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: 367 Temperature: 1.350000 Total energy: -300.443005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.443005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.045584 (E_RNA) where: Base-Base interactions energy: -197.900 where: short stacking energy: -95.723 Base-Backbone interact. energy: -0.075 local terms energy: -106.070847 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -24.059 Dist. restrs. and SS energy: 3.603 (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: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -448.944834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.944834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.079336 (E_RNA) where: Base-Base interactions energy: -303.901 where: short stacking energy: -125.292 Base-Backbone interact. energy: -1.983 local terms energy: -147.195034 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -422.744675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.744675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.061663 (E_RNA) where: Base-Base interactions energy: -285.723 where: short stacking energy: -121.628 Base-Backbone interact. energy: -0.414 local terms energy: -139.924416 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -407.409611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.409611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.252271 (E_RNA) where: Base-Base interactions energy: -275.522 where: short stacking energy: -109.370 Base-Backbone interact. energy: -0.633 local terms energy: -132.097294 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -400.767231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.767231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.330291 (E_RNA) where: Base-Base interactions energy: -272.536 where: short stacking energy: -124.860 Base-Backbone interact. energy: -1.334 local terms energy: -130.460046 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -390.828081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.828081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.674750 (E_RNA) where: Base-Base interactions energy: -269.489 where: short stacking energy: -107.873 Base-Backbone interact. energy: -0.212 local terms energy: -122.974010 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -30.295 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -370.959780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.959780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.408016 (E_RNA) where: Base-Base interactions energy: -242.954 where: short stacking energy: -109.253 Base-Backbone interact. energy: -1.674 local terms energy: -126.780047 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -32.723 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: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -350.736606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.736606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.078584 (E_RNA) where: Base-Base interactions energy: -227.392 where: short stacking energy: -102.235 Base-Backbone interact. energy: -0.948 local terms energy: -123.739431 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -30.618 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -355.214118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.214118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.912505 (E_RNA) where: Base-Base interactions energy: -249.410 where: short stacking energy: -104.818 Base-Backbone interact. energy: -0.721 local terms energy: -108.782105 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -28.203 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -339.045636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.045636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.143686 (E_RNA) where: Base-Base interactions energy: -219.472 where: short stacking energy: -102.817 Base-Backbone interact. energy: -0.314 local terms energy: -120.357915 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -30.870 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -307.287319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.287319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.931489 (E_RNA) where: Base-Base interactions energy: -204.560 where: short stacking energy: -100.061 Base-Backbone interact. energy: -0.398 local terms energy: -103.973608 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -28.791 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -442.917335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.917335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.974004 (E_RNA) where: Base-Base interactions energy: -308.747 where: short stacking energy: -124.666 Base-Backbone interact. energy: -1.598 local terms energy: -135.628776 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -421.734645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.734645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.555973 (E_RNA) where: Base-Base interactions energy: -296.422 where: short stacking energy: -118.328 Base-Backbone interact. energy: -0.899 local terms energy: -128.234419 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -32.034 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -400.235141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.235141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.672609 (E_RNA) where: Base-Base interactions energy: -266.728 where: short stacking energy: -114.335 Base-Backbone interact. energy: -0.134 local terms energy: -134.809972 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -36.201 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: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -401.299725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.299725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.044960 (E_RNA) where: Base-Base interactions energy: -274.249 where: short stacking energy: -116.974 Base-Backbone interact. energy: 0.184 local terms energy: -129.980451 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -29.686 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -402.437602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.437602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.690154 (E_RNA) where: Base-Base interactions energy: -280.688 where: short stacking energy: -111.515 Base-Backbone interact. energy: -2.060 local terms energy: -121.941559 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -33.809 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: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -359.858554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.858554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.989258 (E_RNA) where: Base-Base interactions energy: -239.478 where: short stacking energy: -106.293 Base-Backbone interact. energy: -0.440 local terms energy: -120.071172 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -29.403 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: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -335.809674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.809674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.046740 (E_RNA) where: Base-Base interactions energy: -226.943 where: short stacking energy: -102.020 Base-Backbone interact. energy: -0.191 local terms energy: -108.913011 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -28.302 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: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -366.898443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.898443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.793910 (E_RNA) where: Base-Base interactions energy: -248.767 where: short stacking energy: -107.254 Base-Backbone interact. energy: -0.144 local terms energy: -120.883089 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -319.326297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.326297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.553656 (E_RNA) where: Base-Base interactions energy: -216.934 where: short stacking energy: -88.941 Base-Backbone interact. energy: -0.749 local terms energy: -101.870728 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -19.846 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: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -309.649660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.649660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.087199 (E_RNA) where: Base-Base interactions energy: -198.354 where: short stacking energy: -87.205 Base-Backbone interact. energy: -0.039 local terms energy: -111.693815 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -26.883 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -452.838912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.838912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.450331 (E_RNA) where: Base-Base interactions energy: -314.643 where: short stacking energy: -132.745 Base-Backbone interact. energy: -0.080 local terms energy: -141.727539 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -427.080572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.080572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.654814 (E_RNA) where: Base-Base interactions energy: -301.567 where: short stacking energy: -130.595 Base-Backbone interact. energy: -1.209 local terms energy: -127.878705 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -419.040676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.040676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.966352 (E_RNA) where: Base-Base interactions energy: -289.555 where: short stacking energy: -128.320 Base-Backbone interact. energy: -0.015 local terms energy: -132.396428 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -386.399007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.399007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.622909 (E_RNA) where: Base-Base interactions energy: -258.919 where: short stacking energy: -113.099 Base-Backbone interact. energy: -0.216 local terms energy: -130.487598 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: 3.224 (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: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -395.858975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.858975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.258691 (E_RNA) where: Base-Base interactions energy: -273.981 where: short stacking energy: -114.412 Base-Backbone interact. energy: -0.773 local terms energy: -125.504838 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -349.756462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.756462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.586022 (E_RNA) where: Base-Base interactions energy: -230.779 where: short stacking energy: -97.443 Base-Backbone interact. energy: 0.647 local terms energy: -120.454197 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -27.274 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: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -396.844579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.844579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.791815 (E_RNA) where: Base-Base interactions energy: -272.767 where: short stacking energy: -121.612 Base-Backbone interact. energy: -0.582 local terms energy: -124.443571 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -31.378 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -327.465680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.465680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.062938 (E_RNA) where: Base-Base interactions energy: -221.208 where: short stacking energy: -95.533 Base-Backbone interact. energy: -0.489 local terms energy: -106.365764 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -327.113429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.113429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.558707 (E_RNA) where: Base-Base interactions energy: -216.466 where: short stacking energy: -95.756 Base-Backbone interact. energy: -0.223 local terms energy: -110.870139 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -292.016966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.016966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.754624 (E_RNA) where: Base-Base interactions energy: -192.137 where: short stacking energy: -84.607 Base-Backbone interact. energy: -0.947 local terms energy: -101.670860 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -14.327 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -447.159878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.159878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.326344 (E_RNA) where: Base-Base interactions energy: -300.393 where: short stacking energy: -132.744 Base-Backbone interact. energy: -0.240 local terms energy: -149.693545 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 3.166 (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: 371 Temperature: 0.950000 Total energy: -426.021831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.021831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.092731 (E_RNA) where: Base-Base interactions energy: -300.843 where: short stacking energy: -135.636 Base-Backbone interact. energy: 0.226 local terms energy: -129.475701 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -414.214989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.214989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.925402 (E_RNA) where: Base-Base interactions energy: -289.294 where: short stacking energy: -112.926 Base-Backbone interact. energy: -0.561 local terms energy: -127.070774 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -391.724083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.724083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.395665 (E_RNA) where: Base-Base interactions energy: -262.902 where: short stacking energy: -108.737 Base-Backbone interact. energy: -0.943 local terms energy: -131.550115 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -402.676781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.676781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.581837 (E_RNA) where: Base-Base interactions energy: -279.099 where: short stacking energy: -127.418 Base-Backbone interact. energy: -0.626 local terms energy: -125.857145 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -374.713074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.713074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.486274 (E_RNA) where: Base-Base interactions energy: -248.068 where: short stacking energy: -108.149 Base-Backbone interact. energy: 1.061 local terms energy: -131.479414 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -29.349 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -342.312999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.312999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.334257 (E_RNA) where: Base-Base interactions energy: -233.333 where: short stacking energy: -105.908 Base-Backbone interact. energy: -1.156 local terms energy: -108.844858 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -346.282971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.282971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.718350 (E_RNA) where: Base-Base interactions energy: -219.087 where: short stacking energy: -98.332 Base-Backbone interact. energy: 0.637 local terms energy: -128.268236 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -25.467 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: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -320.968265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.968265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.093129 (E_RNA) where: Base-Base interactions energy: -212.059 where: short stacking energy: -96.889 Base-Backbone interact. energy: -0.781 local terms energy: -109.253822 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -21.737 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -316.493982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.493982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.151315 (E_RNA) where: Base-Base interactions energy: -212.364 where: short stacking energy: -88.650 Base-Backbone interact. energy: -0.281 local terms energy: -104.506521 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -21.822 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: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -451.978074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.978074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.966919 (E_RNA) where: Base-Base interactions energy: -318.321 where: short stacking energy: -135.824 Base-Backbone interact. energy: -0.661 local terms energy: -136.985034 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -423.384820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.384820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.857610 (E_RNA) where: Base-Base interactions energy: -285.977 where: short stacking energy: -122.140 Base-Backbone interact. energy: -1.531 local terms energy: -139.349719 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -425.966762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.966762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.622501 (E_RNA) where: Base-Base interactions energy: -289.201 where: short stacking energy: -111.192 Base-Backbone interact. energy: -0.565 local terms energy: -138.856686 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 2.656 (S_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: 372 Temperature: 1.050000 Total energy: -407.909959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.909959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.119396 (E_RNA) where: Base-Base interactions energy: -277.695 where: short stacking energy: -129.381 Base-Backbone interact. energy: -0.078 local terms energy: -130.345860 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -33.865 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: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -388.027588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.027588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.463421 (E_RNA) where: Base-Base interactions energy: -261.461 where: short stacking energy: -111.039 Base-Backbone interact. energy: -1.752 local terms energy: -128.250716 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -384.295823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.295823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.042344 (E_RNA) where: Base-Base interactions energy: -265.597 where: short stacking energy: -108.574 Base-Backbone interact. energy: 0.632 local terms energy: -120.077385 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -28.750 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: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -354.338904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.338904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.078842 (E_RNA) where: Base-Base interactions energy: -246.076 where: short stacking energy: -112.690 Base-Backbone interact. energy: 0.648 local terms energy: -109.650457 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -314.728997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.728997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.669067 (E_RNA) where: Base-Base interactions energy: -204.998 where: short stacking energy: -88.917 Base-Backbone interact. energy: -0.114 local terms energy: -112.556694 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -24.239 Dist. restrs. and SS energy: 2.940 (S_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: 372 Temperature: 1.300000 Total energy: -308.276795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.276795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.989801 (E_RNA) where: Base-Base interactions energy: -208.856 where: short stacking energy: -96.862 Base-Backbone interact. energy: -0.514 local terms energy: -101.619497 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -23.928 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -281.315683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.315683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.027477 (E_RNA) where: Base-Base interactions energy: -189.089 where: short stacking energy: -71.373 Base-Backbone interact. energy: 2.023 local terms energy: -94.961228 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -21.350 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: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -455.508629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.508629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.458976 (E_RNA) where: Base-Base interactions energy: -313.687 where: short stacking energy: -129.921 Base-Backbone interact. energy: -1.847 local terms energy: -143.924547 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -427.720363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.720363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.315288 (E_RNA) where: Base-Base interactions energy: -288.708 where: short stacking energy: -125.386 Base-Backbone interact. energy: -1.570 local terms energy: -141.037383 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -415.580543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.580543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.166276 (E_RNA) where: Base-Base interactions energy: -294.367 where: short stacking energy: -121.963 Base-Backbone interact. energy: 0.304 local terms energy: -125.102784 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -400.690774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.690774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.317423 (E_RNA) where: Base-Base interactions energy: -269.526 where: short stacking energy: -113.472 Base-Backbone interact. energy: -0.120 local terms energy: -131.671183 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -31.626 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -392.610072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.610072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.841024 (E_RNA) where: Base-Base interactions energy: -271.817 where: short stacking energy: -102.371 Base-Backbone interact. energy: -0.337 local terms energy: -122.686191 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -25.604 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -356.326357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.326357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.331812 (E_RNA) where: Base-Base interactions energy: -239.011 where: short stacking energy: -98.554 Base-Backbone interact. energy: -1.036 local terms energy: -117.285436 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -374.187439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.187439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.833960 (E_RNA) where: Base-Base interactions energy: -250.963 where: short stacking energy: -101.269 Base-Backbone interact. energy: -0.966 local terms energy: -124.904955 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -29.389 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: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -329.337758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.337758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.134061 (E_RNA) where: Base-Base interactions energy: -220.156 where: short stacking energy: -99.724 Base-Backbone interact. energy: -0.374 local terms energy: -109.604537 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -310.237929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.237929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.057447 (E_RNA) where: Base-Base interactions energy: -204.886 where: short stacking energy: -95.809 Base-Backbone interact. energy: 0.777 local terms energy: -108.948695 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -20.201 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -308.123489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.123489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.882577 (E_RNA) where: Base-Base interactions energy: -206.590 where: short stacking energy: -94.766 Base-Backbone interact. energy: 0.438 local terms energy: -102.730347 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -18.522 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -427.472216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.472216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.456604 (E_RNA) where: Base-Base interactions energy: -292.041 where: short stacking energy: -132.755 Base-Backbone interact. energy: -0.358 local terms energy: -139.057452 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -447.150383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.150383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.828357 (E_RNA) where: Base-Base interactions energy: -304.722 where: short stacking energy: -126.064 Base-Backbone interact. energy: -2.696 local terms energy: -143.410195 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -412.653460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.653460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.509516 (E_RNA) where: Base-Base interactions energy: -288.568 where: short stacking energy: -120.811 Base-Backbone interact. energy: -0.625 local terms energy: -124.316688 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -423.962810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.962810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.705741 (E_RNA) where: Base-Base interactions energy: -286.134 where: short stacking energy: -125.596 Base-Backbone interact. energy: -2.610 local terms energy: -137.962181 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -412.507791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.507791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.685233 (E_RNA) where: Base-Base interactions energy: -282.466 where: short stacking energy: -104.558 Base-Backbone interact. energy: -2.644 local terms energy: -130.575585 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 3.177 (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: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -368.530943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.530943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.132975 (E_RNA) where: Base-Base interactions energy: -260.061 where: short stacking energy: -100.550 Base-Backbone interact. energy: -1.568 local terms energy: -109.504883 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -25.724 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -380.242867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.242867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.110083 (E_RNA) where: Base-Base interactions energy: -259.594 where: short stacking energy: -110.938 Base-Backbone interact. energy: -0.251 local terms energy: -124.264753 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -351.697729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.697729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.865249 (E_RNA) where: Base-Base interactions energy: -242.021 where: short stacking energy: -110.982 Base-Backbone interact. energy: -0.310 local terms energy: -109.533382 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -27.122 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: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -303.893802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.893802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.826481 (E_RNA) where: Base-Base interactions energy: -205.833 where: short stacking energy: -83.374 Base-Backbone interact. energy: -0.542 local terms energy: -98.451649 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -22.648 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -286.607774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.607774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.153943 (E_RNA) where: Base-Base interactions energy: -191.918 where: short stacking energy: -84.624 Base-Backbone interact. energy: -0.282 local terms energy: -96.953100 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -18.915 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -420.682410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.682410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.794233 (E_RNA) where: Base-Base interactions energy: -280.813 where: short stacking energy: -119.414 Base-Backbone interact. energy: -0.365 local terms energy: -143.616081 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -434.368598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.368598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.863434 (E_RNA) where: Base-Base interactions energy: -299.087 where: short stacking energy: -134.429 Base-Backbone interact. energy: -1.018 local terms energy: -138.758468 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -422.297896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.297896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.559084 (E_RNA) where: Base-Base interactions energy: -291.723 where: short stacking energy: -112.856 Base-Backbone interact. energy: -0.907 local terms energy: -130.928863 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -32.226 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: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -409.843810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.843810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.957219 (E_RNA) where: Base-Base interactions energy: -277.778 where: short stacking energy: -113.527 Base-Backbone interact. energy: -1.409 local terms energy: -133.769680 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -413.127300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.127300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.212524 (E_RNA) where: Base-Base interactions energy: -286.519 where: short stacking energy: -120.880 Base-Backbone interact. energy: -1.199 local terms energy: -128.494548 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 3.085 (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: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -368.537067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.537067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.670813 (E_RNA) where: Base-Base interactions energy: -249.715 where: short stacking energy: -110.542 Base-Backbone interact. energy: -0.127 local terms energy: -120.828602 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -26.334 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -369.206098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.206098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.721918 (E_RNA) where: Base-Base interactions energy: -248.933 where: short stacking energy: -96.980 Base-Backbone interact. energy: 1.585 local terms energy: -125.374223 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -29.170 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: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -330.126676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.126676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.533445 (E_RNA) where: Base-Base interactions energy: -225.124 where: short stacking energy: -103.993 Base-Backbone interact. energy: -0.300 local terms energy: -105.109754 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -325.789691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.789691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.025844 (E_RNA) where: Base-Base interactions energy: -226.520 where: short stacking energy: -90.406 Base-Backbone interact. energy: -0.641 local terms energy: -98.864840 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -22.773 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: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -285.586367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.586367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.595855 (E_RNA) where: Base-Base interactions energy: -183.689 where: short stacking energy: -87.174 Base-Backbone interact. energy: -0.191 local terms energy: -104.715452 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -22.070 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -442.680513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.680513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.660086 (E_RNA) where: Base-Base interactions energy: -300.503 where: short stacking energy: -123.608 Base-Backbone interact. energy: -0.391 local terms energy: -144.766230 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -422.061894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.061894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.956742 (E_RNA) where: Base-Base interactions energy: -286.570 where: short stacking energy: -121.248 Base-Backbone interact. energy: -0.217 local terms energy: -139.169860 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -410.474243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.474243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.682509 (E_RNA) where: Base-Base interactions energy: -282.075 where: short stacking energy: -113.957 Base-Backbone interact. energy: -0.551 local terms energy: -129.056390 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -34.281 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: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -412.095239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.095239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.378281 (E_RNA) where: Base-Base interactions energy: -277.078 where: short stacking energy: -121.745 Base-Backbone interact. energy: -0.332 local terms energy: -137.968219 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -396.828398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.828398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.340285 (E_RNA) where: Base-Base interactions energy: -269.982 where: short stacking energy: -117.349 Base-Backbone interact. energy: -0.401 local terms energy: -129.957455 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -402.570519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.570519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.089769 (E_RNA) where: Base-Base interactions energy: -270.592 where: short stacking energy: -121.330 Base-Backbone interact. energy: -0.675 local terms energy: -134.822241 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -332.477711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.477711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.028038 (E_RNA) where: Base-Base interactions energy: -215.991 where: short stacking energy: -95.608 Base-Backbone interact. energy: -0.713 local terms energy: -116.323861 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -21.586 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -346.758554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.758554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.474537 (E_RNA) where: Base-Base interactions energy: -244.377 where: short stacking energy: -109.066 Base-Backbone interact. energy: -0.369 local terms energy: -104.728911 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -24.137 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -326.086017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.086017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.870846 (E_RNA) where: Base-Base interactions energy: -221.922 where: short stacking energy: -99.981 Base-Backbone interact. energy: -0.385 local terms energy: -104.563652 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -291.589254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.589254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.004202 (E_RNA) where: Base-Base interactions energy: -184.627 where: short stacking energy: -75.326 Base-Backbone interact. energy: -0.914 local terms energy: -107.462663 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -22.003 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -449.687233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.687233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.777050 (E_RNA) where: Base-Base interactions energy: -318.460 where: short stacking energy: -128.836 Base-Backbone interact. energy: -0.254 local terms energy: -134.063423 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 3.090 (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: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -430.435462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.435462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.679374 (E_RNA) where: Base-Base interactions energy: -292.898 where: short stacking energy: -119.192 Base-Backbone interact. energy: -0.596 local terms energy: -138.184806 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -422.252024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.252024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.525601 (E_RNA) where: Base-Base interactions energy: -287.046 where: short stacking energy: -124.851 Base-Backbone interact. energy: -2.037 local terms energy: -136.442087 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -403.393063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.393063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.238658 (E_RNA) where: Base-Base interactions energy: -264.025 where: short stacking energy: -114.751 Base-Backbone interact. energy: -0.264 local terms energy: -141.949422 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -403.622738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.622738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.489062 (E_RNA) where: Base-Base interactions energy: -279.240 where: short stacking energy: -118.500 Base-Backbone interact. energy: -0.069 local terms energy: -128.180014 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -397.063024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.063024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.030690 (E_RNA) where: Base-Base interactions energy: -271.075 where: short stacking energy: -116.111 Base-Backbone interact. energy: -0.378 local terms energy: -129.577824 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -348.438131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.438131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.722318 (E_RNA) where: Base-Base interactions energy: -231.373 where: short stacking energy: -91.962 Base-Backbone interact. energy: -0.115 local terms energy: -117.234428 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -24.568 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: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -317.039773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.039773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.830211 (E_RNA) where: Base-Base interactions energy: -205.033 where: short stacking energy: -96.357 Base-Backbone interact. energy: -0.381 local terms energy: -112.416400 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -27.919 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: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -349.552543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.552543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.549729 (E_RNA) where: Base-Base interactions energy: -248.588 where: short stacking energy: -105.682 Base-Backbone interact. energy: -1.340 local terms energy: -102.621577 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -22.950 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -282.099514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.099514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.581509 (E_RNA) where: Base-Base interactions energy: -172.395 where: short stacking energy: -79.772 Base-Backbone interact. energy: 1.016 local terms energy: -112.202463 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -18.532 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -441.063771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.063771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.719640 (E_RNA) where: Base-Base interactions energy: -299.304 where: short stacking energy: -123.581 Base-Backbone interact. energy: -1.844 local terms energy: -143.571875 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -419.667099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.667099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.586601 (E_RNA) where: Base-Base interactions energy: -288.963 where: short stacking energy: -114.445 Base-Backbone interact. energy: -0.448 local terms energy: -131.176183 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -415.034574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.034574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.585824 (E_RNA) where: Base-Base interactions energy: -283.919 where: short stacking energy: -121.299 Base-Backbone interact. energy: -1.230 local terms energy: -132.437167 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -414.068001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.068001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.840828 (E_RNA) where: Base-Base interactions energy: -279.739 where: short stacking energy: -119.083 Base-Backbone interact. energy: -2.050 local terms energy: -136.051349 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -406.623180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.623180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.728864 (E_RNA) where: Base-Base interactions energy: -288.307 where: short stacking energy: -121.875 Base-Backbone interact. energy: 0.419 local terms energy: -121.840714 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 3.106 (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: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -380.098376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.098376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.123996 (E_RNA) where: Base-Base interactions energy: -262.814 where: short stacking energy: -104.982 Base-Backbone interact. energy: -0.323 local terms energy: -121.986901 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -29.197 Dist. restrs. and SS energy: 5.026 (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: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -332.470201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.470201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.990706 (E_RNA) where: Base-Base interactions energy: -220.320 where: short stacking energy: -100.250 Base-Backbone interact. energy: -0.211 local terms energy: -112.459294 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -23.262 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: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -344.343575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.343575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.696946 (E_RNA) where: Base-Base interactions energy: -229.325 where: short stacking energy: -104.551 Base-Backbone interact. energy: 0.012 local terms energy: -115.384118 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -27.604 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: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -357.780289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.780289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.415212 (E_RNA) where: Base-Base interactions energy: -245.232 where: short stacking energy: -98.114 Base-Backbone interact. energy: -0.366 local terms energy: -114.816794 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -310.193584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.193584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.704310 (E_RNA) where: Base-Base interactions energy: -209.514 where: short stacking energy: -88.815 Base-Backbone interact. energy: 0.026 local terms energy: -101.215768 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -23.502 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: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -453.088267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.088267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.392043 (E_RNA) where: Base-Base interactions energy: -306.095 where: short stacking energy: -130.991 Base-Backbone interact. energy: -0.582 local terms energy: -148.715450 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -418.316229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.316229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.033862 (E_RNA) where: Base-Base interactions energy: -279.203 where: short stacking energy: -124.945 Base-Backbone interact. energy: -0.193 local terms energy: -139.637918 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -416.134165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.134165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.517571 (E_RNA) where: Base-Base interactions energy: -288.535 where: short stacking energy: -122.295 Base-Backbone interact. energy: -1.371 local terms energy: -129.611858 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -394.184006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.184006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.016477 (E_RNA) where: Base-Base interactions energy: -264.759 where: short stacking energy: -112.426 Base-Backbone interact. energy: -0.725 local terms energy: -132.532384 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -397.002616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.002616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.093421 (E_RNA) where: Base-Base interactions energy: -267.903 where: short stacking energy: -102.864 Base-Backbone interact. energy: -0.712 local terms energy: -133.478425 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 5.091 (S_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: 379 Temperature: 1.150000 Total energy: -397.307690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.307690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.370227 (E_RNA) where: Base-Base interactions energy: -260.930 where: short stacking energy: -114.762 Base-Backbone interact. energy: 1.180 local terms energy: -141.620718 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -331.609330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.609330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.694230 (E_RNA) where: Base-Base interactions energy: -220.957 where: short stacking energy: -102.007 Base-Backbone interact. energy: -0.443 local terms energy: -110.294068 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -21.066 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -378.393278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.393278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.419995 (E_RNA) where: Base-Base interactions energy: -246.659 where: short stacking energy: -115.098 Base-Backbone interact. energy: -0.490 local terms energy: -134.271177 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -30.804 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -326.207022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.207022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.812598 (E_RNA) where: Base-Base interactions energy: -209.892 where: short stacking energy: -94.414 Base-Backbone interact. energy: -0.412 local terms energy: -116.508372 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -30.482 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -283.018277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.018277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.822483 (E_RNA) where: Base-Base interactions energy: -187.409 where: short stacking energy: -82.377 Base-Backbone interact. energy: -0.447 local terms energy: -96.966350 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -15.335 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -447.878838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.878838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.160589 (E_RNA) where: Base-Base interactions energy: -309.406 where: short stacking energy: -130.719 Base-Backbone interact. energy: -1.301 local terms energy: -140.454042 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -411.998657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.998657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.858249 (E_RNA) where: Base-Base interactions energy: -285.938 where: short stacking energy: -124.985 Base-Backbone interact. energy: 4.546 local terms energy: -133.466614 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -417.937812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.937812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.454595 (E_RNA) where: Base-Base interactions energy: -283.778 where: short stacking energy: -120.697 Base-Backbone interact. energy: -0.133 local terms energy: -134.543615 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -29.268 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: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -413.197582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.197582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.207575 (E_RNA) where: Base-Base interactions energy: -273.375 where: short stacking energy: -121.100 Base-Backbone interact. energy: -0.339 local terms energy: -142.493184 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -399.849617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.849617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.143277 (E_RNA) where: Base-Base interactions energy: -277.509 where: short stacking energy: -124.199 Base-Backbone interact. energy: -0.502 local terms energy: -125.132913 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -34.979 Dist. restrs. and SS energy: 3.294 (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: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -389.714455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.714455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.287877 (E_RNA) where: Base-Base interactions energy: -263.029 where: short stacking energy: -113.444 Base-Backbone interact. energy: -0.405 local terms energy: -129.854175 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -374.461434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.461434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.836709 (E_RNA) where: Base-Base interactions energy: -259.560 where: short stacking energy: -114.119 Base-Backbone interact. energy: 3.438 local terms energy: -120.714436 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -28.146 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -312.790388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.790388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.575666 (E_RNA) where: Base-Base interactions energy: -213.375 where: short stacking energy: -99.749 Base-Backbone interact. energy: -0.293 local terms energy: -99.907652 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -5.910 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -306.261055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.261055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.743797 (E_RNA) where: Base-Base interactions energy: -190.859 where: short stacking energy: -87.127 Base-Backbone interact. energy: -0.475 local terms energy: -119.409714 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -285.655343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.655343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.982821 (E_RNA) where: Base-Base interactions energy: -195.113 where: short stacking energy: -83.105 Base-Backbone interact. energy: -0.583 local terms energy: -92.287176 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -19.536 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -453.012601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.012601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.340320 (E_RNA) where: Base-Base interactions energy: -322.112 where: short stacking energy: -124.446 Base-Backbone interact. energy: 0.147 local terms energy: -134.374700 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -426.189514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.189514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.971077 (E_RNA) where: Base-Base interactions energy: -290.346 where: short stacking energy: -117.546 Base-Backbone interact. energy: -0.479 local terms energy: -137.145403 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -33.080 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: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -407.581016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.581016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.099838 (E_RNA) where: Base-Base interactions energy: -266.244 where: short stacking energy: -127.177 Base-Backbone interact. energy: -0.889 local terms energy: -143.966547 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -424.046630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.046630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.544939 (E_RNA) where: Base-Base interactions energy: -294.427 where: short stacking energy: -117.218 Base-Backbone interact. energy: -0.622 local terms energy: -132.496330 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -385.355520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.355520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.724448 (E_RNA) where: Base-Base interactions energy: -274.493 where: short stacking energy: -105.162 Base-Backbone interact. energy: -0.459 local terms energy: -113.772401 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -30.876 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -376.152107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.152107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.484055 (E_RNA) where: Base-Base interactions energy: -255.254 where: short stacking energy: -109.936 Base-Backbone interact. energy: -0.801 local terms energy: -123.429485 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -377.838700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.838700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.489336 (E_RNA) where: Base-Base interactions energy: -266.102 where: short stacking energy: -110.263 Base-Backbone interact. energy: -0.136 local terms energy: -114.251712 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -30.392 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -313.534192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.534192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.879760 (E_RNA) where: Base-Base interactions energy: -208.357 where: short stacking energy: -108.179 Base-Backbone interact. energy: -0.164 local terms energy: -107.359248 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -21.991 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -290.971746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.971746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.384607 (E_RNA) where: Base-Base interactions energy: -188.684 where: short stacking energy: -72.728 Base-Backbone interact. energy: -1.364 local terms energy: -105.337264 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -18.579 Dist. restrs. and SS energy: 4.413 (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: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -301.375697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.375697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.291512 (E_RNA) where: Base-Base interactions energy: -203.685 where: short stacking energy: -99.236 Base-Backbone interact. energy: -0.190 local terms energy: -98.416883 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -20.437 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -426.117513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.117513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.044923 (E_RNA) where: Base-Base interactions energy: -298.835 where: short stacking energy: -124.763 Base-Backbone interact. energy: -0.452 local terms energy: -127.757582 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -423.951852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.951852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.214236 (E_RNA) where: Base-Base interactions energy: -292.390 where: short stacking energy: -120.975 Base-Backbone interact. energy: -0.139 local terms energy: -135.686030 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -422.858319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.858319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.693388 (E_RNA) where: Base-Base interactions energy: -292.311 where: short stacking energy: -131.562 Base-Backbone interact. energy: -0.356 local terms energy: -134.026723 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -404.256550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.256550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.846174 (E_RNA) where: Base-Base interactions energy: -280.851 where: short stacking energy: -120.254 Base-Backbone interact. energy: -0.133 local terms energy: -127.861493 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -395.491481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.491481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.172322 (E_RNA) where: Base-Base interactions energy: -262.936 where: short stacking energy: -113.026 Base-Backbone interact. energy: -0.123 local terms energy: -137.112598 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -34.294 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -378.407962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.407962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.747244 (E_RNA) where: Base-Base interactions energy: -262.902 where: short stacking energy: -106.767 Base-Backbone interact. energy: -0.171 local terms energy: -118.674406 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -30.125 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -390.539623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.539623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.472405 (E_RNA) where: Base-Base interactions energy: -263.592 where: short stacking energy: -114.148 Base-Backbone interact. energy: -0.017 local terms energy: -130.863924 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -319.735624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.735624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.953757 (E_RNA) where: Base-Base interactions energy: -219.789 where: short stacking energy: -105.210 Base-Backbone interact. energy: -0.213 local terms energy: -101.951404 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 2.218 (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: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -327.299499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.299499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.866780 (E_RNA) where: Base-Base interactions energy: -222.661 where: short stacking energy: -95.706 Base-Backbone interact. energy: -0.473 local terms energy: -104.732596 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -324.574905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.574905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.536783 (E_RNA) where: Base-Base interactions energy: -216.992 where: short stacking energy: -99.810 Base-Backbone interact. energy: -0.597 local terms energy: -108.948363 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -425.408805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.408805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.363564 (E_RNA) where: Base-Base interactions energy: -279.187 where: short stacking energy: -111.202 Base-Backbone interact. energy: -0.339 local terms energy: -146.836954 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -432.461032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.461032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.671826 (E_RNA) where: Base-Base interactions energy: -310.254 where: short stacking energy: -121.054 Base-Backbone interact. energy: -1.026 local terms energy: -124.391681 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -423.363155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.363155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.969902 (E_RNA) where: Base-Base interactions energy: -297.956 where: short stacking energy: -112.934 Base-Backbone interact. energy: 2.181 local terms energy: -131.195240 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -410.050338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.050338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.691913 (E_RNA) where: Base-Base interactions energy: -290.566 where: short stacking energy: -109.850 Base-Backbone interact. energy: -0.758 local terms energy: -123.368056 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -395.819888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.819888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.715089 (E_RNA) where: Base-Base interactions energy: -272.986 where: short stacking energy: -104.990 Base-Backbone interact. energy: -0.435 local terms energy: -126.293431 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -397.442571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.442571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.073881 (E_RNA) where: Base-Base interactions energy: -272.400 where: short stacking energy: -118.784 Base-Backbone interact. energy: -0.297 local terms energy: -128.376772 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -360.981340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.981340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.839570 (E_RNA) where: Base-Base interactions energy: -251.857 where: short stacking energy: -112.057 Base-Backbone interact. energy: -0.479 local terms energy: -112.503556 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -26.563 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -314.935459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.935459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.751192 (E_RNA) where: Base-Base interactions energy: -223.020 where: short stacking energy: -101.754 Base-Backbone interact. energy: -0.185 local terms energy: -92.546733 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -27.100 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -299.123304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.123304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.862283 (E_RNA) where: Base-Base interactions energy: -211.909 where: short stacking energy: -88.119 Base-Backbone interact. energy: -0.216 local terms energy: -87.737439 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -16.137 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -299.831611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.831611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.559953 (E_RNA) where: Base-Base interactions energy: -192.753 where: short stacking energy: -89.117 Base-Backbone interact. energy: -0.531 local terms energy: -108.276539 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -442.781801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.781801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.783693 (E_RNA) where: Base-Base interactions energy: -311.174 where: short stacking energy: -115.593 Base-Backbone interact. energy: -0.571 local terms energy: -132.038815 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -408.273742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.273742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.704017 (E_RNA) where: Base-Base interactions energy: -277.102 where: short stacking energy: -114.181 Base-Backbone interact. energy: -0.443 local terms energy: -131.159523 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -35.524 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: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -425.831377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.831377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.083579 (E_RNA) where: Base-Base interactions energy: -293.594 where: short stacking energy: -106.524 Base-Backbone interact. energy: -0.987 local terms energy: -136.502642 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -409.464201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.464201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.818637 (E_RNA) where: Base-Base interactions energy: -284.200 where: short stacking energy: -124.859 Base-Backbone interact. energy: -0.406 local terms energy: -128.212747 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -387.640632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.640632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.438731 (E_RNA) where: Base-Base interactions energy: -269.641 where: short stacking energy: -112.319 Base-Backbone interact. energy: -0.792 local terms energy: -121.005248 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -27.997 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -377.717540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.717540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.040184 (E_RNA) where: Base-Base interactions energy: -253.208 where: short stacking energy: -107.616 Base-Backbone interact. energy: -0.796 local terms energy: -126.036522 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -372.002544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.002544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.250218 (E_RNA) where: Base-Base interactions energy: -260.561 where: short stacking energy: -118.937 Base-Backbone interact. energy: -0.074 local terms energy: -114.614451 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -337.718987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.718987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.009962 (E_RNA) where: Base-Base interactions energy: -228.392 where: short stacking energy: -102.737 Base-Backbone interact. energy: -0.819 local terms energy: -110.799584 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -302.108954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.108954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.021022 (E_RNA) where: Base-Base interactions energy: -197.023 where: short stacking energy: -77.352 Base-Backbone interact. energy: -0.427 local terms energy: -105.571123 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -22.833 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -295.060109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.060109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.585842 (E_RNA) where: Base-Base interactions energy: -195.874 where: short stacking energy: -91.796 Base-Backbone interact. energy: 0.196 local terms energy: -102.906949 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -27.546 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -430.405113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.405113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.849014 (E_RNA) where: Base-Base interactions energy: -291.400 where: short stacking energy: -128.416 Base-Backbone interact. energy: -0.461 local terms energy: -139.987482 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -433.237032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.237032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.456408 (E_RNA) where: Base-Base interactions energy: -298.024 where: short stacking energy: -115.857 Base-Backbone interact. energy: -1.535 local terms energy: -138.897418 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -423.028994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.028994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.315008 (E_RNA) where: Base-Base interactions energy: -287.252 where: short stacking energy: -110.980 Base-Backbone interact. energy: -2.170 local terms energy: -134.893449 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -415.224551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.224551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.242454 (E_RNA) where: Base-Base interactions energy: -280.672 where: short stacking energy: -119.568 Base-Backbone interact. energy: -0.260 local terms energy: -137.310851 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -388.341428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.341428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.441957 (E_RNA) where: Base-Base interactions energy: -261.805 where: short stacking energy: -115.145 Base-Backbone interact. energy: -0.571 local terms energy: -130.065906 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -32.598 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -366.786764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.786764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.802116 (E_RNA) where: Base-Base interactions energy: -251.243 where: short stacking energy: -99.851 Base-Backbone interact. energy: -0.230 local terms energy: -119.329942 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -30.723 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -378.364542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.364542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.689943 (E_RNA) where: Base-Base interactions energy: -263.034 where: short stacking energy: -120.691 Base-Backbone interact. energy: -0.463 local terms energy: -119.193607 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -314.353160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.353160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.859675 (E_RNA) where: Base-Base interactions energy: -191.388 where: short stacking energy: -85.088 Base-Backbone interact. energy: -0.036 local terms energy: -124.435834 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -22.840 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: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -323.354682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.354682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.659685 (E_RNA) where: Base-Base interactions energy: -215.181 where: short stacking energy: -102.726 Base-Backbone interact. energy: -0.217 local terms energy: -108.261131 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -28.730 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: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -300.801780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.801780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.657059 (E_RNA) where: Base-Base interactions energy: -201.979 where: short stacking energy: -92.496 Base-Backbone interact. energy: 1.439 local terms energy: -101.116515 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -437.133221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.133221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.243847 (E_RNA) where: Base-Base interactions energy: -309.665 where: short stacking energy: -120.690 Base-Backbone interact. energy: -0.730 local terms energy: -130.849310 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -426.961182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.961182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.896010 (E_RNA) where: Base-Base interactions energy: -291.468 where: short stacking energy: -119.694 Base-Backbone interact. energy: 0.413 local terms energy: -136.841301 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -398.924208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.924208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.027794 (E_RNA) where: Base-Base interactions energy: -274.319 where: short stacking energy: -110.630 Base-Backbone interact. energy: -0.279 local terms energy: -127.430508 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -28.267 Dist. restrs. and SS energy: 3.104 (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: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -401.222643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.222643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.446406 (E_RNA) where: Base-Base interactions energy: -274.707 where: short stacking energy: -115.508 Base-Backbone interact. energy: -0.580 local terms energy: -126.159550 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -36.368 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: 386 Temperature: 1.100000 Total energy: -388.674961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.674961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.389482 (E_RNA) where: Base-Base interactions energy: -268.456 where: short stacking energy: -125.698 Base-Backbone interact. energy: -0.202 local terms energy: -123.732242 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -30.397 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -375.877093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.877093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.190301 (E_RNA) where: Base-Base interactions energy: -270.142 where: short stacking energy: -117.025 Base-Backbone interact. energy: -0.160 local terms energy: -109.888760 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -30.588 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -364.557549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.557549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.693006 (E_RNA) where: Base-Base interactions energy: -256.798 where: short stacking energy: -100.161 Base-Backbone interact. energy: -1.395 local terms energy: -110.500576 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -24.037 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -333.366120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.366120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.686117 (E_RNA) where: Base-Base interactions energy: -213.786 where: short stacking energy: -86.433 Base-Backbone interact. energy: -1.967 local terms energy: -118.932898 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -22.742 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -350.269804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.269804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.750035 (E_RNA) where: Base-Base interactions energy: -238.506 where: short stacking energy: -106.619 Base-Backbone interact. energy: -0.772 local terms energy: -112.472257 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -295.299425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.299425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.951463 (E_RNA) where: Base-Base interactions energy: -197.866 where: short stacking energy: -79.198 Base-Backbone interact. energy: -2.012 local terms energy: -97.074178 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -437.866856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.866856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.187816 (E_RNA) where: Base-Base interactions energy: -301.585 where: short stacking energy: -112.105 Base-Backbone interact. energy: -0.596 local terms energy: -137.007494 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -428.639696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.639696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.961908 (E_RNA) where: Base-Base interactions energy: -301.548 where: short stacking energy: -109.111 Base-Backbone interact. energy: -0.343 local terms energy: -128.070970 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -29.928 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: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -426.602442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.602442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.350578 (E_RNA) where: Base-Base interactions energy: -288.951 where: short stacking energy: -128.719 Base-Backbone interact. energy: -0.368 local terms energy: -141.031454 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -409.825840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.825840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.852379 (E_RNA) where: Base-Base interactions energy: -283.034 where: short stacking energy: -119.702 Base-Backbone interact. energy: -0.055 local terms energy: -129.763466 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -407.885500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.885500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.348040 (E_RNA) where: Base-Base interactions energy: -296.193 where: short stacking energy: -120.808 Base-Backbone interact. energy: 0.947 local terms energy: -114.102373 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -29.618 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -337.218377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.218377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.396740 (E_RNA) where: Base-Base interactions energy: -220.517 where: short stacking energy: -99.408 Base-Backbone interact. energy: -0.208 local terms energy: -116.672250 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -28.570 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: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -382.674395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.674395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.204587 (E_RNA) where: Base-Base interactions energy: -260.590 where: short stacking energy: -113.341 Base-Backbone interact. energy: 0.360 local terms energy: -125.974678 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -323.015117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.015117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.364133 (E_RNA) where: Base-Base interactions energy: -212.143 where: short stacking energy: -90.581 Base-Backbone interact. energy: -1.086 local terms energy: -110.135355 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -18.967 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: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -376.216493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.216493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.467648 (E_RNA) where: Base-Base interactions energy: -264.599 where: short stacking energy: -112.966 Base-Backbone interact. energy: -1.120 local terms energy: -113.748345 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 3.251 (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: 387 Temperature: 1.350000 Total energy: -281.555939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.555939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.491948 (E_RNA) where: Base-Base interactions energy: -184.320 where: short stacking energy: -79.696 Base-Backbone interact. energy: -0.745 local terms energy: -100.426493 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -15.904 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -439.124290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.124290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.595202 (E_RNA) where: Base-Base interactions energy: -299.810 where: short stacking energy: -118.603 Base-Backbone interact. energy: -1.700 local terms energy: -138.084728 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -34.269 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: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -440.252630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.252630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.271296 (E_RNA) where: Base-Base interactions energy: -311.635 where: short stacking energy: -119.019 Base-Backbone interact. energy: 1.231 local terms energy: -131.867473 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -422.984966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.984966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.980838 (E_RNA) where: Base-Base interactions energy: -289.071 where: short stacking energy: -123.178 Base-Backbone interact. energy: 0.716 local terms energy: -138.625739 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -405.928464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.928464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.535543 (E_RNA) where: Base-Base interactions energy: -287.826 where: short stacking energy: -129.698 Base-Backbone interact. energy: 0.356 local terms energy: -122.065809 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -381.417684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.417684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.817451 (E_RNA) where: Base-Base interactions energy: -267.965 where: short stacking energy: -115.765 Base-Backbone interact. energy: -0.602 local terms energy: -115.250957 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -33.135 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -401.658553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.658553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.660307 (E_RNA) where: Base-Base interactions energy: -269.944 where: short stacking energy: -109.538 Base-Backbone interact. energy: -0.874 local terms energy: -132.842277 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -31.989 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: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -391.263274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.263274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.197616 (E_RNA) where: Base-Base interactions energy: -271.999 where: short stacking energy: -112.975 Base-Backbone interact. energy: -1.090 local terms energy: -122.107990 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -316.647655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.647655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.307300 (E_RNA) where: Base-Base interactions energy: -209.905 where: short stacking energy: -79.225 Base-Backbone interact. energy: -0.553 local terms energy: -106.849909 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -22.590 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: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -315.596468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.596468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.102619 (E_RNA) where: Base-Base interactions energy: -201.151 where: short stacking energy: -91.725 Base-Backbone interact. energy: -1.404 local terms energy: -114.546632 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -29.795 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -342.642170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.642170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.799749 (E_RNA) where: Base-Base interactions energy: -232.381 where: short stacking energy: -93.779 Base-Backbone interact. energy: -0.158 local terms energy: -113.261353 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -24.345 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -435.168173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.168173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.691332 (E_RNA) where: Base-Base interactions energy: -303.811 where: short stacking energy: -117.280 Base-Backbone interact. energy: -0.740 local terms energy: -131.140140 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -34.217 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: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -433.289937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.289937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.645065 (E_RNA) where: Base-Base interactions energy: -299.295 where: short stacking energy: -112.508 Base-Backbone interact. energy: -1.234 local terms energy: -135.115706 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -430.563030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.563030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.426138 (E_RNA) where: Base-Base interactions energy: -292.511 where: short stacking energy: -121.153 Base-Backbone interact. energy: -0.788 local terms energy: -140.127350 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -417.747764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.747764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.467848 (E_RNA) where: Base-Base interactions energy: -296.812 where: short stacking energy: -119.399 Base-Backbone interact. energy: -0.134 local terms energy: -124.521604 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -393.301511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.301511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.279030 (E_RNA) where: Base-Base interactions energy: -273.052 where: short stacking energy: -122.008 Base-Backbone interact. energy: 0.508 local terms energy: -124.734672 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -28.141 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -380.492191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.492191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.308312 (E_RNA) where: Base-Base interactions energy: -259.172 where: short stacking energy: -102.704 Base-Backbone interact. energy: -0.663 local terms energy: -122.473480 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -385.519522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.519522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.503639 (E_RNA) where: Base-Base interactions energy: -275.088 where: short stacking energy: -103.065 Base-Backbone interact. energy: -0.445 local terms energy: -110.970806 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -303.592700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.592700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.447162 (E_RNA) where: Base-Base interactions energy: -197.240 where: short stacking energy: -86.467 Base-Backbone interact. energy: 2.487 local terms energy: -110.693875 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -18.510 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: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -304.873797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.873797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.638740 (E_RNA) where: Base-Base interactions energy: -203.434 where: short stacking energy: -94.399 Base-Backbone interact. energy: -0.588 local terms energy: -101.616389 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -16.649 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -345.695279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.695279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.224885 (E_RNA) where: Base-Base interactions energy: -237.006 where: short stacking energy: -102.898 Base-Backbone interact. energy: -0.775 local terms energy: -111.444058 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -25.035 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -449.341821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.341821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.425233 (E_RNA) where: Base-Base interactions energy: -323.156 where: short stacking energy: -112.116 Base-Backbone interact. energy: -1.266 local terms energy: -127.003856 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -30.950 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -423.406877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.406877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.491026 (E_RNA) where: Base-Base interactions energy: -293.137 where: short stacking energy: -113.300 Base-Backbone interact. energy: -0.736 local terms energy: -130.618207 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -31.177 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -433.969379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.969379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.080416 (E_RNA) where: Base-Base interactions energy: -298.757 where: short stacking energy: -128.971 Base-Backbone interact. energy: -0.462 local terms energy: -138.861141 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -408.569894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.569894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.763726 (E_RNA) where: Base-Base interactions energy: -281.009 where: short stacking energy: -110.577 Base-Backbone interact. energy: -0.691 local terms energy: -131.064047 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -396.537871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.537871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.228024 (E_RNA) where: Base-Base interactions energy: -273.549 where: short stacking energy: -117.764 Base-Backbone interact. energy: -0.262 local terms energy: -123.416902 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -28.123 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -399.033921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.033921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.163084 (E_RNA) where: Base-Base interactions energy: -285.445 where: short stacking energy: -118.396 Base-Backbone interact. energy: -1.231 local terms energy: -116.487177 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -29.668 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -367.174639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.174639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.680425 (E_RNA) where: Base-Base interactions energy: -267.658 where: short stacking energy: -100.090 Base-Backbone interact. energy: 0.491 local terms energy: -101.513990 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -24.138 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -309.293107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.293107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.134510 (E_RNA) where: Base-Base interactions energy: -209.182 where: short stacking energy: -99.620 Base-Backbone interact. energy: -0.090 local terms energy: -103.861834 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -24.670 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -352.936102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.936102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.401754 (E_RNA) where: Base-Base interactions energy: -249.869 where: short stacking energy: -108.604 Base-Backbone interact. energy: -0.104 local terms energy: -106.428362 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: 3.466 (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: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -313.294477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.294477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.778561 (E_RNA) where: Base-Base interactions energy: -210.649 where: short stacking energy: -98.538 Base-Backbone interact. energy: -0.173 local terms energy: -102.955987 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -32.001 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: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -443.709751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.709751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.210351 (E_RNA) where: Base-Base interactions energy: -305.938 where: short stacking energy: -106.002 Base-Backbone interact. energy: -2.716 local terms energy: -137.556253 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -32.281 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -448.590278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.590278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.062459 (E_RNA) where: Base-Base interactions energy: -306.069 where: short stacking energy: -132.144 Base-Backbone interact. energy: -1.675 local terms energy: -144.318477 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -423.454767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.454767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.673335 (E_RNA) where: Base-Base interactions energy: -291.129 where: short stacking energy: -108.542 Base-Backbone interact. energy: -0.684 local terms energy: -132.860320 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -407.091644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.091644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.388446 (E_RNA) where: Base-Base interactions energy: -290.952 where: short stacking energy: -110.299 Base-Backbone interact. energy: -0.231 local terms energy: -117.205778 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -28.574 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -410.162412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.162412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.001945 (E_RNA) where: Base-Base interactions energy: -282.609 where: short stacking energy: -110.543 Base-Backbone interact. energy: -0.752 local terms energy: -127.640783 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -408.654913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.654913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.869487 (E_RNA) where: Base-Base interactions energy: -279.150 where: short stacking energy: -111.643 Base-Backbone interact. energy: -1.115 local terms energy: -130.604171 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -368.764821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.764821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.939156 (E_RNA) where: Base-Base interactions energy: -249.896 where: short stacking energy: -101.271 Base-Backbone interact. energy: -0.529 local terms energy: -118.514862 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -30.070 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: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -364.832637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.832637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.865293 (E_RNA) where: Base-Base interactions energy: -246.139 where: short stacking energy: -106.376 Base-Backbone interact. energy: -0.840 local terms energy: -118.886560 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -316.194252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.194252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.720375 (E_RNA) where: Base-Base interactions energy: -213.047 where: short stacking energy: -91.695 Base-Backbone interact. energy: -1.373 local terms energy: -104.299699 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -20.699 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -339.361578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.361578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.428166 (E_RNA) where: Base-Base interactions energy: -234.471 where: short stacking energy: -94.768 Base-Backbone interact. energy: -0.715 local terms energy: -107.241896 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -31.971 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -439.353667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.353667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.962714 (E_RNA) where: Base-Base interactions energy: -300.738 where: short stacking energy: -116.105 Base-Backbone interact. energy: -0.008 local terms energy: -141.216617 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -441.912911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.912911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.122737 (E_RNA) where: Base-Base interactions energy: -300.680 where: short stacking energy: -124.030 Base-Backbone interact. energy: -1.130 local terms energy: -143.312345 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -418.219001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.219001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.424184 (E_RNA) where: Base-Base interactions energy: -288.820 where: short stacking energy: -114.122 Base-Backbone interact. energy: -0.128 local terms energy: -130.475829 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -32.911 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -395.854492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.854492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.379985 (E_RNA) where: Base-Base interactions energy: -269.406 where: short stacking energy: -115.281 Base-Backbone interact. energy: -2.001 local terms energy: -126.972842 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -418.080729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.080729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.677762 (E_RNA) where: Base-Base interactions energy: -298.666 where: short stacking energy: -124.610 Base-Backbone interact. energy: 1.003 local terms energy: -122.014718 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -390.004008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.004008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.809458 (E_RNA) where: Base-Base interactions energy: -267.188 where: short stacking energy: -113.474 Base-Backbone interact. energy: -0.393 local terms energy: -125.228089 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -383.099419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.099419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.858712 (E_RNA) where: Base-Base interactions energy: -258.295 where: short stacking energy: -108.909 Base-Backbone interact. energy: -0.098 local terms energy: -126.466092 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -33.306 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -379.419665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.419665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.330360 (E_RNA) where: Base-Base interactions energy: -260.512 where: short stacking energy: -111.466 Base-Backbone interact. energy: -0.073 local terms energy: -119.745013 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -29.022 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: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -357.089979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.089979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.310196 (E_RNA) where: Base-Base interactions energy: -249.145 where: short stacking energy: -96.524 Base-Backbone interact. energy: -0.788 local terms energy: -111.376672 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -25.483 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -304.151198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.151198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.693837 (E_RNA) where: Base-Base interactions energy: -203.700 where: short stacking energy: -92.493 Base-Backbone interact. energy: -0.691 local terms energy: -103.302007 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -16.838 Dist. restrs. and SS energy: 3.543 (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: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -439.218184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.218184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.944569 (E_RNA) where: Base-Base interactions energy: -311.341 where: short stacking energy: -116.510 Base-Backbone interact. energy: 0.667 local terms energy: -130.270164 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -30.740 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -437.388959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.388959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.076271 (E_RNA) where: Base-Base interactions energy: -297.079 where: short stacking energy: -131.205 Base-Backbone interact. energy: -0.581 local terms energy: -142.416515 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 2.687 (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: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -407.734603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.734603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.024788 (E_RNA) where: Base-Base interactions energy: -281.316 where: short stacking energy: -113.375 Base-Backbone interact. energy: -1.976 local terms energy: -124.732733 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -31.891 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: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -438.665113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.665113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.904516 (E_RNA) where: Base-Base interactions energy: -297.867 where: short stacking energy: -119.584 Base-Backbone interact. energy: -0.779 local terms energy: -143.258888 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 3.239 (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: 2 ===================================== Write number: 393 Temperature: 1.100000 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: -392.271690 (E_RNA) where: Base-Base interactions energy: -270.486 where: short stacking energy: -112.060 Base-Backbone interact. energy: -0.706 local terms energy: -121.080164 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -391.027294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.027294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.019190 (E_RNA) where: Base-Base interactions energy: -266.199 where: short stacking energy: -121.046 Base-Backbone interact. energy: -0.477 local terms energy: -126.342847 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -26.114 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -368.636496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.636496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.001500 (E_RNA) where: Base-Base interactions energy: -250.619 where: short stacking energy: -114.090 Base-Backbone interact. energy: 0.012 local terms energy: -119.394241 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -376.424984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.424984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.423108 (E_RNA) where: Base-Base interactions energy: -272.318 where: short stacking energy: -112.538 Base-Backbone interact. energy: -0.359 local terms energy: -104.746152 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -27.763 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -349.718578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.718578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.591533 (E_RNA) where: Base-Base interactions energy: -245.506 where: short stacking energy: -90.481 Base-Backbone interact. energy: -0.543 local terms energy: -109.542674 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -287.231918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.231918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.110882 (E_RNA) where: Base-Base interactions energy: -174.408 where: short stacking energy: -73.278 Base-Backbone interact. energy: -1.452 local terms energy: -113.251182 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -19.649 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -442.644343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.644343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.245481 (E_RNA) where: Base-Base interactions energy: -304.507 where: short stacking energy: -118.538 Base-Backbone interact. energy: -1.673 local terms energy: -138.065091 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -30.569 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -431.800764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.800764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.766900 (E_RNA) where: Base-Base interactions energy: -293.601 where: short stacking energy: -126.699 Base-Backbone interact. energy: -2.677 local terms energy: -140.489188 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 4.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -417.241901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.241901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.556407 (E_RNA) where: Base-Base interactions energy: -290.795 where: short stacking energy: -125.667 Base-Backbone interact. energy: -0.276 local terms energy: -128.485038 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -407.050273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.050273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.342098 (E_RNA) where: Base-Base interactions energy: -283.817 where: short stacking energy: -116.376 Base-Backbone interact. energy: -0.651 local terms energy: -124.874332 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -30.287 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -393.909597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.909597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.479289 (E_RNA) where: Base-Base interactions energy: -275.853 where: short stacking energy: -109.652 Base-Backbone interact. energy: -0.377 local terms energy: -121.249963 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -29.028 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -385.550109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.550109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.377058 (E_RNA) where: Base-Base interactions energy: -278.989 where: short stacking energy: -107.354 Base-Backbone interact. energy: -0.788 local terms energy: -106.600131 where: bonds (distance) C4'-P energy: -11.051 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -24.258 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: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -375.749377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.749377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.299574 (E_RNA) where: Base-Base interactions energy: -255.210 where: short stacking energy: -105.045 Base-Backbone interact. energy: -0.566 local terms energy: -121.523550 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -30.112 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -319.717223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.717223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.291006 (E_RNA) where: Base-Base interactions energy: -206.089 where: short stacking energy: -87.748 Base-Backbone interact. energy: -0.768 local terms energy: -114.434047 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -20.201 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -311.897965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.897965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.203879 (E_RNA) where: Base-Base interactions energy: -191.554 where: short stacking energy: -82.785 Base-Backbone interact. energy: -0.560 local terms energy: -120.090293 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -22.564 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: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -346.125367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.125367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.198811 (E_RNA) where: Base-Base interactions energy: -243.731 where: short stacking energy: -103.860 Base-Backbone interact. energy: -0.905 local terms energy: -104.562217 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -28.841 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -455.413442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.413442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.226445 (E_RNA) where: Base-Base interactions energy: -319.611 where: short stacking energy: -119.724 Base-Backbone interact. energy: -1.185 local terms energy: -136.430684 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -446.919501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.919501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.317905 (E_RNA) where: Base-Base interactions energy: -308.830 where: short stacking energy: -122.558 Base-Backbone interact. energy: -1.012 local terms energy: -140.475874 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -417.082826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.082826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.235156 (E_RNA) where: Base-Base interactions energy: -285.679 where: short stacking energy: -116.262 Base-Backbone interact. energy: -0.273 local terms energy: -134.282945 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 3.152 (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: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -419.869843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.869843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.369263 (E_RNA) where: Base-Base interactions energy: -288.668 where: short stacking energy: -116.854 Base-Backbone interact. energy: -1.637 local terms energy: -132.064053 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -392.117162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.117162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.833234 (E_RNA) where: Base-Base interactions energy: -265.015 where: short stacking energy: -113.758 Base-Backbone interact. energy: -0.155 local terms energy: -130.662738 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 3.716 (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: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -381.378029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.378029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.123626 (E_RNA) where: Base-Base interactions energy: -263.956 where: short stacking energy: -109.295 Base-Backbone interact. energy: -0.284 local terms energy: -119.884069 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -31.522 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -375.704690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.704690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.878185 (E_RNA) where: Base-Base interactions energy: -253.044 where: short stacking energy: -102.933 Base-Backbone interact. energy: 0.114 local terms energy: -122.948120 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -27.000 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: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -316.820340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.820340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.671686 (E_RNA) where: Base-Base interactions energy: -210.956 where: short stacking energy: -90.089 Base-Backbone interact. energy: -1.123 local terms energy: -106.592816 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -315.591650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.591650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.249448 (E_RNA) where: Base-Base interactions energy: -215.770 where: short stacking energy: -89.095 Base-Backbone interact. energy: -0.884 local terms energy: -99.595655 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -338.622491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.622491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.814715 (E_RNA) where: Base-Base interactions energy: -227.654 where: short stacking energy: -89.089 Base-Backbone interact. energy: -0.804 local terms energy: -114.357472 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -27.957 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -446.740099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.740099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.132099 (E_RNA) where: Base-Base interactions energy: -307.454 where: short stacking energy: -128.784 Base-Backbone interact. energy: -1.203 local terms energy: -141.474669 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 3.392 (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: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -442.592165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.592165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.672153 (E_RNA) where: Base-Base interactions energy: -314.912 where: short stacking energy: -114.789 Base-Backbone interact. energy: -2.352 local terms energy: -127.407701 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -421.599594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.599594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.367787 (E_RNA) where: Base-Base interactions energy: -286.592 where: short stacking energy: -121.622 Base-Backbone interact. energy: -0.013 local terms energy: -138.762546 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 3.768 (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: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -416.373251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.373251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.723357 (E_RNA) where: Base-Base interactions energy: -287.442 where: short stacking energy: -122.194 Base-Backbone interact. energy: -0.256 local terms energy: -131.025062 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -32.913 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: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -386.963546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.963546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.676082 (E_RNA) where: Base-Base interactions energy: -269.526 where: short stacking energy: -115.335 Base-Backbone interact. energy: -1.085 local terms energy: -120.064968 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -390.565272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.565272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.369107 (E_RNA) where: Base-Base interactions energy: -260.176 where: short stacking energy: -123.573 Base-Backbone interact. energy: -1.003 local terms energy: -133.189539 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -368.738052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.738052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.175024 (E_RNA) where: Base-Base interactions energy: -250.978 where: short stacking energy: -100.115 Base-Backbone interact. energy: 0.214 local terms energy: -119.411603 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -29.107 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: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -330.242940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.242940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.404928 (E_RNA) where: Base-Base interactions energy: -219.169 where: short stacking energy: -103.140 Base-Backbone interact. energy: -0.292 local terms energy: -110.943903 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -27.621 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: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -345.805354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.805354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.794766 (E_RNA) where: Base-Base interactions energy: -237.859 where: short stacking energy: -100.751 Base-Backbone interact. energy: -0.852 local terms energy: -109.084544 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -29.565 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -307.397154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.397154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.009380 (E_RNA) where: Base-Base interactions energy: -196.676 where: short stacking energy: -87.678 Base-Backbone interact. energy: -0.793 local terms energy: -110.540468 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -26.315 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: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -430.378067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.378067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.393635 (E_RNA) where: Base-Base interactions energy: -282.475 where: short stacking energy: -122.883 Base-Backbone interact. energy: 0.203 local terms energy: -151.122428 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -438.992167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.992167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.863289 (E_RNA) where: Base-Base interactions energy: -299.610 where: short stacking energy: -114.834 Base-Backbone interact. energy: 1.306 local terms energy: -144.558923 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -441.042912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.042912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.060093 (E_RNA) where: Base-Base interactions energy: -313.450 where: short stacking energy: -102.519 Base-Backbone interact. energy: -0.144 local terms energy: -129.465831 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -32.334 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: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -414.232290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.232290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.597438 (E_RNA) where: Base-Base interactions energy: -285.896 where: short stacking energy: -109.916 Base-Backbone interact. energy: 0.686 local terms energy: -131.387301 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -399.168911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.168911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.098301 (E_RNA) where: Base-Base interactions energy: -272.039 where: short stacking energy: -116.076 Base-Backbone interact. energy: -0.111 local terms energy: -127.948558 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -379.806208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.806208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.003049 (E_RNA) where: Base-Base interactions energy: -257.976 where: short stacking energy: -97.499 Base-Backbone interact. energy: 4.967 local terms energy: -127.994652 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -25.552 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -374.482664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.482664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.460916 (E_RNA) where: Base-Base interactions energy: -251.687 where: short stacking energy: -112.030 Base-Backbone interact. energy: -0.735 local terms energy: -126.038792 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -32.613 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -355.143966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.143966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.710391 (E_RNA) where: Base-Base interactions energy: -253.253 where: short stacking energy: -109.358 Base-Backbone interact. energy: -0.324 local terms energy: -107.134022 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -320.936200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.936200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.946875 (E_RNA) where: Base-Base interactions energy: -231.616 where: short stacking energy: -102.941 Base-Backbone interact. energy: 1.903 local terms energy: -95.233496 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -2.020 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -312.587585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.587585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.770643 (E_RNA) where: Base-Base interactions energy: -225.678 where: short stacking energy: -95.212 Base-Backbone interact. energy: -0.167 local terms energy: -90.926136 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 4.183 (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: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -454.500784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.500784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.299060 (E_RNA) where: Base-Base interactions energy: -311.024 where: short stacking energy: -129.762 Base-Backbone interact. energy: -1.184 local terms energy: -145.091408 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -419.891908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.891908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.431798 (E_RNA) where: Base-Base interactions energy: -284.701 where: short stacking energy: -134.452 Base-Backbone interact. energy: -0.446 local terms energy: -139.285552 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -435.762720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.762720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.744707 (E_RNA) where: Base-Base interactions energy: -307.708 where: short stacking energy: -121.523 Base-Backbone interact. energy: -1.594 local terms energy: -129.443204 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -32.344 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -406.495952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.495952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.904219 (E_RNA) where: Base-Base interactions energy: -273.180 where: short stacking energy: -114.018 Base-Backbone interact. energy: -1.339 local terms energy: -134.385021 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -31.684 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -398.829167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.829167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.923734 (E_RNA) where: Base-Base interactions energy: -269.074 where: short stacking energy: -115.737 Base-Backbone interact. energy: -0.171 local terms energy: -132.678430 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 3.095 (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: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -372.357267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.357267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.313477 (E_RNA) where: Base-Base interactions energy: -254.415 where: short stacking energy: -100.698 Base-Backbone interact. energy: -0.416 local terms energy: -119.482173 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -23.847 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -373.205809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.205809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.710290 (E_RNA) where: Base-Base interactions energy: -258.452 where: short stacking energy: -111.171 Base-Backbone interact. energy: -0.017 local terms energy: -118.242036 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -355.200203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.200203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.186662 (E_RNA) where: Base-Base interactions energy: -240.258 where: short stacking energy: -101.960 Base-Backbone interact. energy: -0.141 local terms energy: -118.788051 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -28.622 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -351.687872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.687872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.034653 (E_RNA) where: Base-Base interactions energy: -236.369 where: short stacking energy: -109.121 Base-Backbone interact. energy: 0.646 local terms energy: -116.311362 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -314.158759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.158759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.662560 (E_RNA) where: Base-Base interactions energy: -200.818 where: short stacking energy: -90.197 Base-Backbone interact. energy: -1.422 local terms energy: -113.422438 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -444.595330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.595330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.314168 (E_RNA) where: Base-Base interactions energy: -305.540 where: short stacking energy: -129.783 Base-Backbone interact. energy: -1.798 local terms energy: -139.976811 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -414.175304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.175304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.880399 (E_RNA) where: Base-Base interactions energy: -283.271 where: short stacking energy: -122.183 Base-Backbone interact. energy: -0.287 local terms energy: -133.321741 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -437.346319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.346319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.964551 (E_RNA) where: Base-Base interactions energy: -305.601 where: short stacking energy: -113.588 Base-Backbone interact. energy: -1.355 local terms energy: -133.009015 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -34.010 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -381.337181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.337181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.147591 (E_RNA) where: Base-Base interactions energy: -252.686 where: short stacking energy: -99.323 Base-Backbone interact. energy: -0.261 local terms energy: -131.200111 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -31.425 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -373.427014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.427014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.519172 (E_RNA) where: Base-Base interactions energy: -250.404 where: short stacking energy: -116.802 Base-Backbone interact. energy: -0.055 local terms energy: -123.060524 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -33.792 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: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -374.316742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.316742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.421184 (E_RNA) where: Base-Base interactions energy: -264.948 where: short stacking energy: -110.407 Base-Backbone interact. energy: 2.219 local terms energy: -115.691899 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -27.131 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -354.638836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.638836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.632827 (E_RNA) where: Base-Base interactions energy: -250.650 where: short stacking energy: -108.704 Base-Backbone interact. energy: -0.041 local terms energy: -107.941443 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -33.866 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -347.250812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.250812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.851561 (E_RNA) where: Base-Base interactions energy: -235.081 where: short stacking energy: -101.987 Base-Backbone interact. energy: 0.040 local terms energy: -112.810297 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -25.322 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -344.181713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.181713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.132006 (E_RNA) where: Base-Base interactions energy: -231.519 where: short stacking energy: -89.421 Base-Backbone interact. energy: -0.105 local terms energy: -115.507784 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -25.958 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -300.730092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.730092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.624461 (E_RNA) where: Base-Base interactions energy: -201.328 where: short stacking energy: -86.249 Base-Backbone interact. energy: -0.257 local terms energy: -102.039124 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -22.644 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -432.902727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.902727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.934653 (E_RNA) where: Base-Base interactions energy: -295.806 where: short stacking energy: -127.281 Base-Backbone interact. energy: -0.443 local terms energy: -140.685113 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -429.586283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.586283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.756164 (E_RNA) where: Base-Base interactions energy: -290.618 where: short stacking energy: -121.746 Base-Backbone interact. energy: -1.105 local terms energy: -141.032628 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -432.046147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.046147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.709271 (E_RNA) where: Base-Base interactions energy: -302.286 where: short stacking energy: -110.799 Base-Backbone interact. energy: -1.417 local terms energy: -131.005973 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -28.230 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -382.346615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.346615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.987539 (E_RNA) where: Base-Base interactions energy: -255.574 where: short stacking energy: -120.023 Base-Backbone interact. energy: 0.095 local terms energy: -130.509329 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -32.086 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -395.950409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.950409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.574042 (E_RNA) where: Base-Base interactions energy: -277.644 where: short stacking energy: -116.608 Base-Backbone interact. energy: 0.865 local terms energy: -121.795203 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -32.103 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -361.516260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.516260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.959131 (E_RNA) where: Base-Base interactions energy: -233.525 where: short stacking energy: -105.024 Base-Backbone interact. energy: 0.302 local terms energy: -128.735760 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -31.546 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: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -331.008578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.008578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.257175 (E_RNA) where: Base-Base interactions energy: -213.586 where: short stacking energy: -100.494 Base-Backbone interact. energy: -0.127 local terms energy: -117.544481 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -25.639 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: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -368.572083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.572083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.556963 (E_RNA) where: Base-Base interactions energy: -256.913 where: short stacking energy: -104.279 Base-Backbone interact. energy: -0.587 local terms energy: -114.057312 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -358.630037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.630037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.972905 (E_RNA) where: Base-Base interactions energy: -257.622 where: short stacking energy: -113.060 Base-Backbone interact. energy: -0.576 local terms energy: -103.774415 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -295.284125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.284125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.286012 (E_RNA) where: Base-Base interactions energy: -201.053 where: short stacking energy: -87.144 Base-Backbone interact. energy: 1.374 local terms energy: -100.607365 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -12.363 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -23.735 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -435.243060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.243060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.232890 (E_RNA) where: Base-Base interactions energy: -299.779 where: short stacking energy: -133.119 Base-Backbone interact. energy: -1.083 local terms energy: -138.370589 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -34.296 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -445.836065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.836065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.034053 (E_RNA) where: Base-Base interactions energy: -309.355 where: short stacking energy: -104.135 Base-Backbone interact. energy: -1.002 local terms energy: -137.676976 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -31.971 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -426.337398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.337398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.302528 (E_RNA) where: Base-Base interactions energy: -290.180 where: short stacking energy: -117.001 Base-Backbone interact. energy: 1.341 local terms energy: -140.464099 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -410.846969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.846969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.370194 (E_RNA) where: Base-Base interactions energy: -284.688 where: short stacking energy: -118.612 Base-Backbone interact. energy: -0.445 local terms energy: -128.238041 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -402.917241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.917241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.999797 (E_RNA) where: Base-Base interactions energy: -281.365 where: short stacking energy: -114.310 Base-Backbone interact. energy: -0.305 local terms energy: -124.330377 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -359.637940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.637940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.797054 (E_RNA) where: Base-Base interactions energy: -237.585 where: short stacking energy: -111.401 Base-Backbone interact. energy: -2.355 local terms energy: -119.857769 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -36.091 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: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -346.563699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.563699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.198842 (E_RNA) where: Base-Base interactions energy: -229.364 where: short stacking energy: -113.857 Base-Backbone interact. energy: -1.410 local terms energy: -116.424450 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -28.892 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -342.911174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.911174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.834825 (E_RNA) where: Base-Base interactions energy: -233.389 where: short stacking energy: -100.475 Base-Backbone interact. energy: 0.470 local terms energy: -113.916332 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -27.316 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -353.048308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.048308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.771055 (E_RNA) where: Base-Base interactions energy: -249.030 where: short stacking energy: -99.179 Base-Backbone interact. energy: -0.380 local terms energy: -107.361294 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -316.208705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.208705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.386966 (E_RNA) where: Base-Base interactions energy: -209.606 where: short stacking energy: -98.033 Base-Backbone interact. energy: -1.096 local terms energy: -105.685032 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -27.533 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: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -458.858094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.858094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.121438 (E_RNA) where: Base-Base interactions energy: -335.479 where: short stacking energy: -122.026 Base-Backbone interact. energy: -0.720 local terms energy: -124.922376 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -31.078 Dist. restrs. and SS energy: 2.263 (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: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -436.625093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.625093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.431927 (E_RNA) where: Base-Base interactions energy: -305.220 where: short stacking energy: -130.390 Base-Backbone interact. energy: 0.076 local terms energy: -135.288341 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -414.721844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.721844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.464092 (E_RNA) where: Base-Base interactions energy: -275.993 where: short stacking energy: -119.755 Base-Backbone interact. energy: -2.166 local terms energy: -140.304801 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 3.742 (S_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: 402 Temperature: 1.050000 Total energy: -414.433962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.433962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.837712 (E_RNA) where: Base-Base interactions energy: -273.371 where: short stacking energy: -106.530 Base-Backbone interact. energy: -2.096 local terms energy: -141.370720 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -383.761159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.761159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.215736 (E_RNA) where: Base-Base interactions energy: -251.479 where: short stacking energy: -131.987 Base-Backbone interact. energy: -0.876 local terms energy: -131.860656 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -374.132407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.132407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.865821 (E_RNA) where: Base-Base interactions energy: -258.460 where: short stacking energy: -109.995 Base-Backbone interact. energy: -0.957 local terms energy: -118.448639 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -31.451 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -352.475528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.475528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.198377 (E_RNA) where: Base-Base interactions energy: -230.447 where: short stacking energy: -95.453 Base-Backbone interact. energy: -1.210 local terms energy: -122.541996 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -25.462 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -319.504421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.504421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.082362 (E_RNA) where: Base-Base interactions energy: -209.212 where: short stacking energy: -102.917 Base-Backbone interact. energy: -0.432 local terms energy: -111.438654 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -22.959 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -311.444326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.444326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.434911 (E_RNA) where: Base-Base interactions energy: -203.411 where: short stacking energy: -87.789 Base-Backbone interact. energy: -0.634 local terms energy: -108.389521 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -287.489476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.489476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.762139 (E_RNA) where: Base-Base interactions energy: -191.746 where: short stacking energy: -81.826 Base-Backbone interact. energy: 0.040 local terms energy: -102.055783 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -18.253 Dist. restrs. and SS energy: 6.273 (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: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -443.559347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.559347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.241547 (E_RNA) where: Base-Base interactions energy: -318.409 where: short stacking energy: -108.439 Base-Backbone interact. energy: 0.414 local terms energy: -128.246863 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -25.612 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -455.825771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.825771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.426482 (E_RNA) where: Base-Base interactions energy: -323.682 where: short stacking energy: -131.268 Base-Backbone interact. energy: -0.301 local terms energy: -135.443229 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -419.015695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.015695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.535325 (E_RNA) where: Base-Base interactions energy: -292.225 where: short stacking energy: -122.706 Base-Backbone interact. energy: 0.748 local terms energy: -131.058603 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -375.668820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.668820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.263430 (E_RNA) where: Base-Base interactions energy: -252.370 where: short stacking energy: -108.472 Base-Backbone interact. energy: -0.344 local terms energy: -123.549195 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -32.054 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: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -402.283680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.283680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.084983 (E_RNA) where: Base-Base interactions energy: -262.884 where: short stacking energy: -113.478 Base-Backbone interact. energy: -0.089 local terms energy: -140.112158 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -33.406 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -389.960412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.960412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.115391 (E_RNA) where: Base-Base interactions energy: -269.263 where: short stacking energy: -123.997 Base-Backbone interact. energy: 5.721 local terms energy: -130.573272 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -358.036094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.036094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.522144 (E_RNA) where: Base-Base interactions energy: -233.272 where: short stacking energy: -116.750 Base-Backbone interact. energy: -0.008 local terms energy: -125.241995 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -32.918 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: 403 Temperature: 1.250000 Total energy: -306.164321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.164321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.337158 (E_RNA) where: Base-Base interactions energy: -200.360 where: short stacking energy: -95.630 Base-Backbone interact. energy: -1.607 local terms energy: -107.370762 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -301.633690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.633690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.199042 (E_RNA) where: Base-Base interactions energy: -194.490 where: short stacking energy: -89.258 Base-Backbone interact. energy: -1.207 local terms energy: -107.501843 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -21.899 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -307.287949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.287949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.451501 (E_RNA) where: Base-Base interactions energy: -209.411 where: short stacking energy: -85.089 Base-Backbone interact. energy: 1.612 local terms energy: -104.652147 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 5.164 (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: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -444.138761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.138761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.223919 (E_RNA) where: Base-Base interactions energy: -315.170 where: short stacking energy: -127.423 Base-Backbone interact. energy: -0.717 local terms energy: -131.337073 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 3.085 (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: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -440.685000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.685000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.005464 (E_RNA) where: Base-Base interactions energy: -317.934 where: short stacking energy: -115.730 Base-Backbone interact. energy: -1.267 local terms energy: -122.804488 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -29.324 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -407.532946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.532946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.431992 (E_RNA) where: Base-Base interactions energy: -280.304 where: short stacking energy: -118.558 Base-Backbone interact. energy: -0.352 local terms energy: -129.775633 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -373.700000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.700000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.840429 (E_RNA) where: Base-Base interactions energy: -251.470 where: short stacking energy: -111.298 Base-Backbone interact. energy: 0.963 local terms energy: -123.333520 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -31.306 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: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -399.184193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.184193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.654992 (E_RNA) where: Base-Base interactions energy: -272.930 where: short stacking energy: -121.314 Base-Backbone interact. energy: -0.160 local terms energy: -128.565293 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -378.673146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.673146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.240089 (E_RNA) where: Base-Base interactions energy: -256.645 where: short stacking energy: -99.870 Base-Backbone interact. energy: -0.543 local terms energy: -122.052017 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -30.043 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -335.792526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.792526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.344491 (E_RNA) where: Base-Base interactions energy: -210.802 where: short stacking energy: -97.661 Base-Backbone interact. energy: -1.374 local terms energy: -124.168400 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -29.362 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: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -322.977870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.977870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.759885 (E_RNA) where: Base-Base interactions energy: -221.522 where: short stacking energy: -97.338 Base-Backbone interact. energy: -0.896 local terms energy: -110.341702 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 9.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -319.252092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.252092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.684972 (E_RNA) where: Base-Base interactions energy: -218.094 where: short stacking energy: -89.286 Base-Backbone interact. energy: -1.336 local terms energy: -100.254901 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -23.827 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: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -280.441229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.441229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.617156 (E_RNA) where: Base-Base interactions energy: -187.130 where: short stacking energy: -76.007 Base-Backbone interact. energy: -0.648 local terms energy: -93.839271 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -9.945 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -446.489666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.489666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.800048 (E_RNA) where: Base-Base interactions energy: -304.487 where: short stacking energy: -126.566 Base-Backbone interact. energy: 0.745 local terms energy: -146.057429 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -438.922897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.922897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.547223 (E_RNA) where: Base-Base interactions energy: -317.435 where: short stacking energy: -106.028 Base-Backbone interact. energy: -1.354 local terms energy: -122.758448 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -400.069322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.069322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.515843 (E_RNA) where: Base-Base interactions energy: -280.639 where: short stacking energy: -120.238 Base-Backbone interact. energy: -0.111 local terms energy: -122.765540 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -395.273099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.273099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.639074 (E_RNA) where: Base-Base interactions energy: -273.721 where: short stacking energy: -118.708 Base-Backbone interact. energy: -0.654 local terms energy: -124.264655 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -364.253559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.253559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.415442 (E_RNA) where: Base-Base interactions energy: -244.534 where: short stacking energy: -116.961 Base-Backbone interact. energy: -0.067 local terms energy: -119.814308 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -25.900 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: 405 Temperature: 1.150000 Total energy: -373.335202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.335202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.015925 (E_RNA) where: Base-Base interactions energy: -256.100 where: short stacking energy: -107.219 Base-Backbone interact. energy: 0.598 local terms energy: -121.513862 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -343.156830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.156830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.363080 (E_RNA) where: Base-Base interactions energy: -226.149 where: short stacking energy: -98.533 Base-Backbone interact. energy: -0.125 local terms energy: -117.089258 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -26.016 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: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -316.577713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.577713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.940881 (E_RNA) where: Base-Base interactions energy: -208.579 where: short stacking energy: -99.742 Base-Backbone interact. energy: 0.192 local terms energy: -108.553660 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -29.597 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: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -316.653371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.653371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.417365 (E_RNA) where: Base-Base interactions energy: -204.425 where: short stacking energy: -95.514 Base-Backbone interact. energy: -0.130 local terms energy: -114.861929 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -25.495 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -313.307354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.307354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.559939 (E_RNA) where: Base-Base interactions energy: -200.911 where: short stacking energy: -94.792 Base-Backbone interact. energy: -0.656 local terms energy: -116.992196 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -28.772 Dist. restrs. and SS energy: 5.253 (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: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -451.810979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.810979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.831569 (E_RNA) where: Base-Base interactions energy: -315.563 where: short stacking energy: -129.064 Base-Backbone interact. energy: -0.091 local terms energy: -139.177126 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -446.644086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.644086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.558942 (E_RNA) where: Base-Base interactions energy: -312.184 where: short stacking energy: -108.997 Base-Backbone interact. energy: -0.410 local terms energy: -136.965001 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -405.704789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.704789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.942195 (E_RNA) where: Base-Base interactions energy: -283.659 where: short stacking energy: -116.311 Base-Backbone interact. energy: 0.047 local terms energy: -123.330189 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -399.280870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.280870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.664765 (E_RNA) where: Base-Base interactions energy: -280.539 where: short stacking energy: -122.861 Base-Backbone interact. energy: 0.740 local terms energy: -123.865286 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -31.099 Dist. restrs. and SS energy: 4.384 (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: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -370.380179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.380179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.313042 (E_RNA) where: Base-Base interactions energy: -263.874 where: short stacking energy: -112.738 Base-Backbone interact. energy: 1.641 local terms energy: -112.080299 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -30.165 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -364.791698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.791698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.350668 (E_RNA) where: Base-Base interactions energy: -237.642 where: short stacking energy: -112.010 Base-Backbone interact. energy: -1.773 local terms energy: -125.935455 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -33.402 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -342.767593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.767593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.856290 (E_RNA) where: Base-Base interactions energy: -226.924 where: short stacking energy: -100.446 Base-Backbone interact. energy: -0.188 local terms energy: -116.744206 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -27.796 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -308.226131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.226131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.238572 (E_RNA) where: Base-Base interactions energy: -198.141 where: short stacking energy: -82.682 Base-Backbone interact. energy: 0.131 local terms energy: -114.229327 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -23.924 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -319.808114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.808114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.273418 (E_RNA) where: Base-Base interactions energy: -198.344 where: short stacking energy: -100.717 Base-Backbone interact. energy: -0.553 local terms energy: -122.376039 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -28.939 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -293.862603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.862603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.585125 (E_RNA) where: Base-Base interactions energy: -190.481 where: short stacking energy: -78.479 Base-Backbone interact. energy: -0.256 local terms energy: -103.847712 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -449.284910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.284910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.919548 (E_RNA) where: Base-Base interactions energy: -313.437 where: short stacking energy: -132.301 Base-Backbone interact. energy: -1.138 local terms energy: -138.344117 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -37.156 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: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -416.253561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.253561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.045942 (E_RNA) where: Base-Base interactions energy: -281.159 where: short stacking energy: -107.351 Base-Backbone interact. energy: -2.440 local terms energy: -133.447044 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -423.191115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.191115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.967364 (E_RNA) where: Base-Base interactions energy: -298.627 where: short stacking energy: -104.303 Base-Backbone interact. energy: -0.587 local terms energy: -126.753144 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 2.776 (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: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -399.385539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.385539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.051973 (E_RNA) where: Base-Base interactions energy: -278.315 where: short stacking energy: -116.642 Base-Backbone interact. energy: -0.040 local terms energy: -124.697266 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -395.116843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.116843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.294191 (E_RNA) where: Base-Base interactions energy: -271.293 where: short stacking energy: -105.915 Base-Backbone interact. energy: -1.697 local terms energy: -125.304469 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 3.177 (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: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -374.746873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.746873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.265522 (E_RNA) where: Base-Base interactions energy: -254.067 where: short stacking energy: -119.396 Base-Backbone interact. energy: 2.064 local terms energy: -124.261760 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -31.353 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -329.693137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.693137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.268845 (E_RNA) where: Base-Base interactions energy: -224.014 where: short stacking energy: -96.957 Base-Backbone interact. energy: -0.190 local terms energy: -106.065163 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -352.013981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.013981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.784905 (E_RNA) where: Base-Base interactions energy: -221.816 where: short stacking energy: -115.241 Base-Backbone interact. energy: -0.475 local terms energy: -130.493578 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -33.394 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: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -302.878155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.878155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.608587 (E_RNA) where: Base-Base interactions energy: -196.326 where: short stacking energy: -87.833 Base-Backbone interact. energy: -0.714 local terms energy: -108.568419 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -293.510873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.510873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.179895 (E_RNA) where: Base-Base interactions energy: -187.615 where: short stacking energy: -81.454 Base-Backbone interact. energy: -0.615 local terms energy: -108.949108 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -442.428998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.428998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.343768 (E_RNA) where: Base-Base interactions energy: -300.576 where: short stacking energy: -123.598 Base-Backbone interact. energy: -1.265 local terms energy: -144.502357 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -32.742 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -424.174093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.174093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.540549 (E_RNA) where: Base-Base interactions energy: -289.378 where: short stacking energy: -122.409 Base-Backbone interact. energy: -0.428 local terms energy: -134.734860 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -31.720 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: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -431.696707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.696707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.338075 (E_RNA) where: Base-Base interactions energy: -302.282 where: short stacking energy: -112.121 Base-Backbone interact. energy: 0.626 local terms energy: -132.681820 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -28.895 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -388.680286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.680286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.664930 (E_RNA) where: Base-Base interactions energy: -256.463 where: short stacking energy: -121.313 Base-Backbone interact. energy: 2.041 local terms energy: -137.242698 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -403.753571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.753571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.450135 (E_RNA) where: Base-Base interactions energy: -277.289 where: short stacking energy: -120.629 Base-Backbone interact. energy: -1.026 local terms energy: -128.135248 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -362.060566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.060566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.165137 (E_RNA) where: Base-Base interactions energy: -240.016 where: short stacking energy: -109.606 Base-Backbone interact. energy: -0.244 local terms energy: -121.904905 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -34.309 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: 408 Temperature: 1.200000 Total energy: -344.243262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.243262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.304447 (E_RNA) where: Base-Base interactions energy: -219.857 where: short stacking energy: -104.978 Base-Backbone interact. energy: -0.664 local terms energy: -124.782726 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -348.791845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.791845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.819544 (E_RNA) where: Base-Base interactions energy: -224.970 where: short stacking energy: -103.020 Base-Backbone interact. energy: -1.798 local terms energy: -122.051503 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -26.520 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: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -293.389580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.389580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.839174 (E_RNA) where: Base-Base interactions energy: -202.907 where: short stacking energy: -75.788 Base-Backbone interact. energy: -0.482 local terms energy: -90.450413 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -19.679 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: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -295.479412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.479412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.462405 (E_RNA) where: Base-Base interactions energy: -194.130 where: short stacking energy: -81.794 Base-Backbone interact. energy: -1.100 local terms energy: -101.232054 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -452.738769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.738769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.189827 (E_RNA) where: Base-Base interactions energy: -310.250 where: short stacking energy: -126.714 Base-Backbone interact. energy: 1.400 local terms energy: -147.339673 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -438.640965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.640965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.817452 (E_RNA) where: Base-Base interactions energy: -314.630 where: short stacking energy: -106.459 Base-Backbone interact. energy: -0.956 local terms energy: -125.231863 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -28.863 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -422.903322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.903322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.233353 (E_RNA) where: Base-Base interactions energy: -299.266 where: short stacking energy: -111.008 Base-Backbone interact. energy: -1.634 local terms energy: -122.333685 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -33.781 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: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -397.177884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.177884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.372800 (E_RNA) where: Base-Base interactions energy: -263.176 where: short stacking energy: -115.533 Base-Backbone interact. energy: -1.719 local terms energy: -133.477069 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -385.189113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.189113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.114838 (E_RNA) where: Base-Base interactions energy: -258.859 where: short stacking energy: -114.091 Base-Backbone interact. energy: -0.138 local terms energy: -130.118001 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -357.506868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.506868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.916652 (E_RNA) where: Base-Base interactions energy: -234.071 where: short stacking energy: -104.423 Base-Backbone interact. energy: -2.313 local terms energy: -121.532174 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -27.738 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -334.456011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.456011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.845587 (E_RNA) where: Base-Base interactions energy: -216.511 where: short stacking energy: -100.534 Base-Backbone interact. energy: -0.465 local terms energy: -118.868894 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -309.315401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.315401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.153015 (E_RNA) where: Base-Base interactions energy: -200.769 where: short stacking energy: -100.354 Base-Backbone interact. energy: -0.405 local terms energy: -109.979422 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -23.897 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: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -321.466424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.466424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.705858 (E_RNA) where: Base-Base interactions energy: -212.837 where: short stacking energy: -100.356 Base-Backbone interact. energy: -0.182 local terms energy: -108.686779 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -36.940 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: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -287.458039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.458039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.071111 (E_RNA) where: Base-Base interactions energy: -186.583 where: short stacking energy: -82.802 Base-Backbone interact. energy: -0.540 local terms energy: -101.948707 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -446.751454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.751454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.762205 (E_RNA) where: Base-Base interactions energy: -311.453 where: short stacking energy: -107.645 Base-Backbone interact. energy: -1.246 local terms energy: -136.062908 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -29.164 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: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -442.700020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.700020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.735369 (E_RNA) where: Base-Base interactions energy: -307.346 where: short stacking energy: -136.745 Base-Backbone interact. energy: -1.276 local terms energy: -138.113204 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -408.346610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.346610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.646675 (E_RNA) where: Base-Base interactions energy: -284.567 where: short stacking energy: -115.890 Base-Backbone interact. energy: -0.215 local terms energy: -123.864440 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -28.284 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: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -423.504481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.504481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.167352 (E_RNA) where: Base-Base interactions energy: -296.954 where: short stacking energy: -124.877 Base-Backbone interact. energy: 4.942 local terms energy: -132.154810 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -360.160312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.160312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.867160 (E_RNA) where: Base-Base interactions energy: -237.888 where: short stacking energy: -118.181 Base-Backbone interact. energy: -1.516 local terms energy: -121.463124 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -32.982 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -382.075690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.075690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.235780 (E_RNA) where: Base-Base interactions energy: -258.047 where: short stacking energy: -117.975 Base-Backbone interact. energy: -0.909 local terms energy: -127.279659 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -32.008 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -324.687512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.687512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.817573 (E_RNA) where: Base-Base interactions energy: -223.054 where: short stacking energy: -93.571 Base-Backbone interact. energy: -0.062 local terms energy: -104.701196 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 3.130 (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: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -317.758053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.758053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.575318 (E_RNA) where: Base-Base interactions energy: -212.894 where: short stacking energy: -101.376 Base-Backbone interact. energy: -0.205 local terms energy: -105.477180 where: bonds (distance) C4'-P energy: -11.807 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -27.854 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -335.909067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.909067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.330420 (E_RNA) where: Base-Base interactions energy: -213.421 where: short stacking energy: -107.539 Base-Backbone interact. energy: -2.056 local terms energy: -121.852822 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -305.867244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.867244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.522583 (E_RNA) where: Base-Base interactions energy: -198.283 where: short stacking energy: -95.342 Base-Backbone interact. energy: -0.636 local terms energy: -109.602856 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -21.956 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: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -450.650655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.650655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.433698 (E_RNA) where: Base-Base interactions energy: -319.090 where: short stacking energy: -116.539 Base-Backbone interact. energy: -0.762 local terms energy: -133.581107 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -413.179132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.179132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.938372 (E_RNA) where: Base-Base interactions energy: -275.920 where: short stacking energy: -111.995 Base-Backbone interact. energy: -0.222 local terms energy: -137.796574 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -33.585 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: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -435.018378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.018378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.823398 (E_RNA) where: Base-Base interactions energy: -295.971 where: short stacking energy: -128.173 Base-Backbone interact. energy: -0.406 local terms energy: -142.445690 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 3.805 (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: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -426.965505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.965505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.211069 (E_RNA) where: Base-Base interactions energy: -294.475 where: short stacking energy: -117.053 Base-Backbone interact. energy: -2.042 local terms energy: -130.693878 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -31.211 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: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -359.136876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.136876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.131876 (E_RNA) where: Base-Base interactions energy: -231.286 where: short stacking energy: -108.930 Base-Backbone interact. energy: 0.396 local terms energy: -129.241804 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -382.561835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.561835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.061828 (E_RNA) where: Base-Base interactions energy: -257.660 where: short stacking energy: -113.190 Base-Backbone interact. energy: 0.093 local terms energy: -127.495349 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -340.107496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.107496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.477278 (E_RNA) where: Base-Base interactions energy: -223.665 where: short stacking energy: -106.959 Base-Backbone interact. energy: -0.941 local terms energy: -118.870578 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -28.589 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -337.147926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.147926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.707711 (E_RNA) where: Base-Base interactions energy: -226.467 where: short stacking energy: -98.275 Base-Backbone interact. energy: 0.747 local terms energy: -111.987274 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -28.096 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -314.377879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.377879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.195144 (E_RNA) where: Base-Base interactions energy: -212.887 where: short stacking energy: -101.393 Base-Backbone interact. energy: -0.205 local terms energy: -102.103293 where: bonds (distance) C4'-P energy: -10.209 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -300.499810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.499810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.935359 (E_RNA) where: Base-Base interactions energy: -194.993 where: short stacking energy: -91.496 Base-Backbone interact. energy: 0.368 local terms energy: -107.310207 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -27.745 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: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -444.826359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.826359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.406774 (E_RNA) where: Base-Base interactions energy: -317.216 where: short stacking energy: -110.516 Base-Backbone interact. energy: -1.138 local terms energy: -129.052209 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -418.064557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.064557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.996190 (E_RNA) where: Base-Base interactions energy: -284.784 where: short stacking energy: -111.633 Base-Backbone interact. energy: -1.735 local terms energy: -132.476943 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -32.805 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: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -417.927502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.927502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.099763 (E_RNA) where: Base-Base interactions energy: -290.202 where: short stacking energy: -121.698 Base-Backbone interact. energy: -0.711 local terms energy: -130.186136 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 3.172 (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: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -426.189785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.189785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.641406 (E_RNA) where: Base-Base interactions energy: -290.286 where: short stacking energy: -113.230 Base-Backbone interact. energy: -1.948 local terms energy: -139.407373 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -384.081386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.081386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.154256 (E_RNA) where: Base-Base interactions energy: -260.839 where: short stacking energy: -104.573 Base-Backbone interact. energy: -0.288 local terms energy: -127.026970 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -356.653763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.653763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.629716 (E_RNA) where: Base-Base interactions energy: -240.684 where: short stacking energy: -103.263 Base-Backbone interact. energy: -0.104 local terms energy: -119.841207 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -26.923 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -316.788634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.788634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.759863 (E_RNA) where: Base-Base interactions energy: -208.985 where: short stacking energy: -91.195 Base-Backbone interact. energy: -0.282 local terms energy: -108.493519 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -315.474034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.474034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.995946 (E_RNA) where: Base-Base interactions energy: -201.896 where: short stacking energy: -90.215 Base-Backbone interact. energy: -0.877 local terms energy: -115.222719 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -26.705 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -309.544592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.544592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.537850 (E_RNA) where: Base-Base interactions energy: -199.581 where: short stacking energy: -80.807 Base-Backbone interact. energy: -1.101 local terms energy: -111.855955 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -21.502 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -286.678322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.678322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.488047 (E_RNA) where: Base-Base interactions energy: -189.650 where: short stacking energy: -87.945 Base-Backbone interact. energy: -0.340 local terms energy: -105.498347 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: 8.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -427.321518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.321518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.205131 (E_RNA) where: Base-Base interactions energy: -286.349 where: short stacking energy: -103.148 Base-Backbone interact. energy: -0.637 local terms energy: -142.219533 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -423.742749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.742749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.714643 (E_RNA) where: Base-Base interactions energy: -286.044 where: short stacking energy: -123.079 Base-Backbone interact. energy: -0.582 local terms energy: -138.088214 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -32.582 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: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -424.756677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.756677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.678825 (E_RNA) where: Base-Base interactions energy: -290.551 where: short stacking energy: -122.155 Base-Backbone interact. energy: -1.187 local terms energy: -135.940113 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -438.758134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.758134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.046418 (E_RNA) where: Base-Base interactions energy: -295.360 where: short stacking energy: -124.385 Base-Backbone interact. energy: -0.433 local terms energy: -146.252833 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -388.787163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.787163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.482282 (E_RNA) where: Base-Base interactions energy: -270.110 where: short stacking energy: -108.579 Base-Backbone interact. energy: -0.323 local terms energy: -122.048874 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -25.579 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -386.032880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.032880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.653913 (E_RNA) where: Base-Base interactions energy: -279.150 where: short stacking energy: -118.362 Base-Backbone interact. energy: -1.235 local terms energy: -109.268974 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -346.821745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.821745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.140195 (E_RNA) where: Base-Base interactions energy: -229.007 where: short stacking energy: -114.317 Base-Backbone interact. energy: -0.391 local terms energy: -117.742216 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -27.051 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: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -327.310880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.310880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.109304 (E_RNA) where: Base-Base interactions energy: -215.552 where: short stacking energy: -106.223 Base-Backbone interact. energy: -1.321 local terms energy: -111.236856 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -30.212 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -310.408172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.408172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.937119 (E_RNA) where: Base-Base interactions energy: -202.861 where: short stacking energy: -85.694 Base-Backbone interact. energy: 0.480 local terms energy: -108.555865 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -22.906 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: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -298.749421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.749421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.570622 (E_RNA) where: Base-Base interactions energy: -198.665 where: short stacking energy: -83.787 Base-Backbone interact. energy: 0.256 local terms energy: -103.162233 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -20.510 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -451.535059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.535059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.841200 (E_RNA) where: Base-Base interactions energy: -319.181 where: short stacking energy: -112.282 Base-Backbone interact. energy: -1.094 local terms energy: -133.566583 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -29.742 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. 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: -422.708150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.708150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.364922 (E_RNA) where: Base-Base interactions energy: -295.303 where: short stacking energy: -124.023 Base-Backbone interact. energy: -1.681 local terms energy: -126.380073 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -30.508 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: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -423.823840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.823840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.724664 (E_RNA) where: Base-Base interactions energy: -283.012 where: short stacking energy: -115.795 Base-Backbone interact. energy: -1.367 local terms energy: -142.345817 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -414.065258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.065258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.758433 (E_RNA) where: Base-Base interactions energy: -286.417 where: short stacking energy: -116.836 Base-Backbone interact. energy: -1.615 local terms energy: -129.726958 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -391.518567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.518567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.229819 (E_RNA) where: Base-Base interactions energy: -278.085 where: short stacking energy: -123.778 Base-Backbone interact. energy: -1.012 local terms energy: -116.132656 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -387.883812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.883812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.954040 (E_RNA) where: Base-Base interactions energy: -272.649 where: short stacking energy: -109.512 Base-Backbone interact. energy: -1.700 local terms energy: -116.605218 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -30.715 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -346.112971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.112971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.678209 (E_RNA) where: Base-Base interactions energy: -221.745 where: short stacking energy: -108.043 Base-Backbone interact. energy: -0.235 local terms energy: -124.698143 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -28.208 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: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -327.083046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.083046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.512246 (E_RNA) where: Base-Base interactions energy: -205.303 where: short stacking energy: -104.265 Base-Backbone interact. energy: -0.019 local terms energy: -124.190570 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -291.899731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.899731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.912737 (E_RNA) where: Base-Base interactions energy: -186.574 where: short stacking energy: -73.553 Base-Backbone interact. energy: -0.277 local terms energy: -106.061868 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -15.418 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: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -304.539941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.539941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.976957 (E_RNA) where: Base-Base interactions energy: -204.731 where: short stacking energy: -90.082 Base-Backbone interact. energy: -0.229 local terms energy: -100.017106 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -22.397 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: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -429.482891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.482891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.184832 (E_RNA) where: Base-Base interactions energy: -302.826 where: short stacking energy: -114.818 Base-Backbone interact. energy: 0.262 local terms energy: -131.620373 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -426.810539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.810539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.524081 (E_RNA) where: Base-Base interactions energy: -296.908 where: short stacking energy: -112.215 Base-Backbone interact. energy: -0.397 local terms energy: -130.219197 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -30.968 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: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -425.660377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.660377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.904812 (E_RNA) where: Base-Base interactions energy: -285.713 where: short stacking energy: -125.227 Base-Backbone interact. energy: -0.819 local terms energy: -142.372196 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -388.881022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.881022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.043817 (E_RNA) where: Base-Base interactions energy: -262.504 where: short stacking energy: -105.293 Base-Backbone interact. energy: -1.406 local terms energy: -127.133820 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -28.158 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -411.209119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.209119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.013840 (E_RNA) where: Base-Base interactions energy: -290.708 where: short stacking energy: -118.589 Base-Backbone interact. energy: 1.239 local terms energy: -123.544974 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -386.885138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.885138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.623137 (E_RNA) where: Base-Base interactions energy: -274.848 where: short stacking energy: -120.587 Base-Backbone interact. energy: -0.277 local terms energy: -116.498644 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 4.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -349.361166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.361166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.374573 (E_RNA) where: Base-Base interactions energy: -233.643 where: short stacking energy: -111.153 Base-Backbone interact. energy: -0.382 local terms energy: -116.349315 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -26.368 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -325.872620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.872620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.382046 (E_RNA) where: Base-Base interactions energy: -213.560 where: short stacking energy: -93.115 Base-Backbone interact. energy: -1.087 local terms energy: -112.734815 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -19.789 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -308.320669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.320669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.656488 (E_RNA) where: Base-Base interactions energy: -194.098 where: short stacking energy: -81.954 Base-Backbone interact. energy: -0.791 local terms energy: -113.767663 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -25.719 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: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -318.375217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.375217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.978372 (E_RNA) where: Base-Base interactions energy: -225.805 where: short stacking energy: -99.235 Base-Backbone interact. energy: -0.982 local terms energy: -92.192042 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -23.236 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: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -448.011105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.011105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.006057 (E_RNA) where: Base-Base interactions energy: -309.809 where: short stacking energy: -124.856 Base-Backbone interact. energy: -1.194 local terms energy: -141.002581 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -413.241465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.241465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.871111 (E_RNA) where: Base-Base interactions energy: -284.867 where: short stacking energy: -114.823 Base-Backbone interact. energy: -0.174 local terms energy: -128.829577 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -32.113 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -405.296631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.296631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.394949 (E_RNA) where: Base-Base interactions energy: -285.150 where: short stacking energy: -124.327 Base-Backbone interact. energy: -2.024 local terms energy: -122.221302 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -424.708566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.708566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.881001 (E_RNA) where: Base-Base interactions energy: -297.452 where: short stacking energy: -123.977 Base-Backbone interact. energy: -0.402 local terms energy: -130.026493 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 3.172 (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: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -396.786516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.786516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.509484 (E_RNA) where: Base-Base interactions energy: -273.109 where: short stacking energy: -122.269 Base-Backbone interact. energy: -1.154 local terms energy: -126.245614 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -403.561012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.561012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.428425 (E_RNA) where: Base-Base interactions energy: -274.899 where: short stacking energy: -118.393 Base-Backbone interact. energy: -0.345 local terms energy: -132.184266 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -353.238994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.238994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.878742 (E_RNA) where: Base-Base interactions energy: -244.494 where: short stacking energy: -104.877 Base-Backbone interact. energy: -0.249 local terms energy: -109.135310 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -333.882587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.882587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.487156 (E_RNA) where: Base-Base interactions energy: -210.552 where: short stacking energy: -89.135 Base-Backbone interact. energy: -0.409 local terms energy: -123.526037 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -21.416 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: 416 Temperature: 1.300000 Total energy: -323.580829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.580829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.417718 (E_RNA) where: Base-Base interactions energy: -208.710 where: short stacking energy: -97.926 Base-Backbone interact. energy: -0.057 local terms energy: -115.650665 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -28.976 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -284.107784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.107784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.318729 (E_RNA) where: Base-Base interactions energy: -188.051 where: short stacking energy: -75.685 Base-Backbone interact. energy: -0.687 local terms energy: -99.579987 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -14.373 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -438.838829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.838829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.058963 (E_RNA) where: Base-Base interactions energy: -306.609 where: short stacking energy: -118.159 Base-Backbone interact. energy: -0.826 local terms energy: -135.624431 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -419.820335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.820335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.709299 (E_RNA) where: Base-Base interactions energy: -287.381 where: short stacking energy: -116.531 Base-Backbone interact. energy: 0.127 local terms energy: -136.455824 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -413.714162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.714162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.171378 (E_RNA) where: Base-Base interactions energy: -284.395 where: short stacking energy: -115.447 Base-Backbone interact. energy: -1.232 local terms energy: -128.544743 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -37.717 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: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -424.020037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.020037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.176069 (E_RNA) where: Base-Base interactions energy: -290.126 where: short stacking energy: -119.058 Base-Backbone interact. energy: -1.111 local terms energy: -135.939172 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -401.329273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.329273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.788973 (E_RNA) where: Base-Base interactions energy: -270.901 where: short stacking energy: -123.970 Base-Backbone interact. energy: -0.019 local terms energy: -134.869015 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -391.310743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.310743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.243280 (E_RNA) where: Base-Base interactions energy: -262.898 where: short stacking energy: -116.385 Base-Backbone interact. energy: -0.195 local terms energy: -131.150227 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -327.887142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.887142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.093593 (E_RNA) where: Base-Base interactions energy: -208.184 where: short stacking energy: -91.564 Base-Backbone interact. energy: -0.054 local terms energy: -120.855430 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -25.375 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -305.748330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.748330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.963053 (E_RNA) where: Base-Base interactions energy: -213.356 where: short stacking energy: -99.365 Base-Backbone interact. energy: 0.335 local terms energy: -95.941549 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -22.716 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -327.525404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.525404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.030546 (E_RNA) where: Base-Base interactions energy: -218.922 where: short stacking energy: -91.567 Base-Backbone interact. energy: -0.433 local terms energy: -108.674833 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -17.449 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -295.387975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.387975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.722707 (E_RNA) where: Base-Base interactions energy: -200.587 where: short stacking energy: -86.072 Base-Backbone interact. energy: -0.266 local terms energy: -96.870006 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -22.660 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -430.554939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.554939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.543425 (E_RNA) where: Base-Base interactions energy: -291.287 where: short stacking energy: -135.787 Base-Backbone interact. energy: 0.024 local terms energy: -142.280247 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -34.322 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -435.539201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.539201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.768333 (E_RNA) where: Base-Base interactions energy: -307.799 where: short stacking energy: -120.219 Base-Backbone interact. energy: -1.446 local terms energy: -129.523459 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -430.588248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.588248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.513659 (E_RNA) where: Base-Base interactions energy: -304.628 where: short stacking energy: -122.803 Base-Backbone interact. energy: -0.422 local terms energy: -128.463635 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -396.572768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.572768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.365904 (E_RNA) where: Base-Base interactions energy: -271.195 where: short stacking energy: -117.941 Base-Backbone interact. energy: -0.147 local terms energy: -127.024257 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -32.704 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -394.743642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.743642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.039479 (E_RNA) where: Base-Base interactions energy: -271.855 where: short stacking energy: -121.308 Base-Backbone interact. energy: -0.232 local terms energy: -127.952371 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 5.296 (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: 418 Temperature: 1.150000 Total energy: -382.887458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.887458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.944266 (E_RNA) where: Base-Base interactions energy: -263.071 where: short stacking energy: -117.233 Base-Backbone interact. energy: -0.158 local terms energy: -123.715135 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 4.057 (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: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -343.495341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.495341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.459202 (E_RNA) where: Base-Base interactions energy: -226.168 where: short stacking energy: -103.312 Base-Backbone interact. energy: -1.013 local terms energy: -117.277637 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -32.083 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -345.925039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.925039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.100808 (E_RNA) where: Base-Base interactions energy: -226.562 where: short stacking energy: -103.109 Base-Backbone interact. energy: -0.712 local terms energy: -118.827018 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -32.543 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: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -311.029782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.029782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.275597 (E_RNA) where: Base-Base interactions energy: -211.134 where: short stacking energy: -95.541 Base-Backbone interact. energy: -0.205 local terms energy: -100.935965 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -291.844652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.844652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.444346 (E_RNA) where: Base-Base interactions energy: -194.639 where: short stacking energy: -85.809 Base-Backbone interact. energy: 0.657 local terms energy: -99.462478 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -15.400 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -429.231569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.231569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.392216 (E_RNA) where: Base-Base interactions energy: -291.301 where: short stacking energy: -122.716 Base-Backbone interact. energy: 0.711 local terms energy: -141.802409 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -420.851866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.851866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.562613 (E_RNA) where: Base-Base interactions energy: -288.595 where: short stacking energy: -113.066 Base-Backbone interact. energy: -1.248 local terms energy: -136.719767 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -428.760855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.760855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.237304 (E_RNA) where: Base-Base interactions energy: -291.925 where: short stacking energy: -120.645 Base-Backbone interact. energy: -1.218 local terms energy: -137.094944 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -403.500009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.500009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.285707 (E_RNA) where: Base-Base interactions energy: -276.435 where: short stacking energy: -113.565 Base-Backbone interact. energy: -0.932 local terms energy: -126.919030 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -397.617264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.617264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.413897 (E_RNA) where: Base-Base interactions energy: -275.059 where: short stacking energy: -120.607 Base-Backbone interact. energy: -0.645 local terms energy: -125.709111 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -370.328783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.328783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.746338 (E_RNA) where: Base-Base interactions energy: -258.026 where: short stacking energy: -106.770 Base-Backbone interact. energy: 0.382 local terms energy: -117.102653 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -340.621489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.621489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.490801 (E_RNA) where: Base-Base interactions energy: -226.357 where: short stacking energy: -94.702 Base-Backbone interact. energy: -1.220 local terms energy: -113.914551 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -31.666 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -357.294269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.294269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.431931 (E_RNA) where: Base-Base interactions energy: -225.991 where: short stacking energy: -106.881 Base-Backbone interact. energy: -0.860 local terms energy: -131.581126 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -31.328 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: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -288.461637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.461637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.465952 (E_RNA) where: Base-Base interactions energy: -199.633 where: short stacking energy: -93.167 Base-Backbone interact. energy: -0.947 local terms energy: -88.885738 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -19.585 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -306.689251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.689251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.853013 (E_RNA) where: Base-Base interactions energy: -199.949 where: short stacking energy: -100.852 Base-Backbone interact. energy: -1.418 local terms energy: -106.486216 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -25.333 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -431.565401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.565401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.465990 (E_RNA) where: Base-Base interactions energy: -293.505 where: short stacking energy: -141.313 Base-Backbone interact. energy: -1.086 local terms energy: -140.874956 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -418.989943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.989943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.782562 (E_RNA) where: Base-Base interactions energy: -293.024 where: short stacking energy: -116.144 Base-Backbone interact. energy: -0.470 local terms energy: -129.288748 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -425.687222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.687222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.512343 (E_RNA) where: Base-Base interactions energy: -288.536 where: short stacking energy: -133.011 Base-Backbone interact. energy: -0.425 local terms energy: -137.551595 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -39.135 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: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -432.620925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.620925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.180084 (E_RNA) where: Base-Base interactions energy: -308.172 where: short stacking energy: -131.230 Base-Backbone interact. energy: 1.043 local terms energy: -129.050820 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -400.755387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.755387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.899115 (E_RNA) where: Base-Base interactions energy: -281.242 where: short stacking energy: -115.630 Base-Backbone interact. energy: 3.167 local terms energy: -126.823676 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -31.195 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -383.037737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.037737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.198724 (E_RNA) where: Base-Base interactions energy: -263.094 where: short stacking energy: -125.466 Base-Backbone interact. energy: -0.189 local terms energy: -122.916229 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -353.696778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.696778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.407038 (E_RNA) where: Base-Base interactions energy: -237.170 where: short stacking energy: -101.018 Base-Backbone interact. energy: 4.398 local terms energy: -121.635327 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -316.629479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.629479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.336791 (E_RNA) where: Base-Base interactions energy: -207.948 where: short stacking energy: -103.416 Base-Backbone interact. energy: -0.124 local terms energy: -111.264654 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -311.676929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.676929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.241755 (E_RNA) where: Base-Base interactions energy: -192.303 where: short stacking energy: -73.851 Base-Backbone interact. energy: 1.813 local terms energy: -122.751460 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -282.139393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.139393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.786351 (E_RNA) where: Base-Base interactions energy: -173.928 where: short stacking energy: -63.774 Base-Backbone interact. energy: -0.390 local terms energy: -109.467982 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -19.254 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -429.231110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.231110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.749159 (E_RNA) where: Base-Base interactions energy: -292.567 where: short stacking energy: -113.554 Base-Backbone interact. energy: -0.325 local terms energy: -139.856912 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -430.992448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.992448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.774355 (E_RNA) where: Base-Base interactions energy: -305.699 where: short stacking energy: -110.872 Base-Backbone interact. energy: -0.556 local terms energy: -130.519449 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 5.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -434.049211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.049211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.063732 (E_RNA) where: Base-Base interactions energy: -298.720 where: short stacking energy: -129.869 Base-Backbone interact. energy: -0.687 local terms energy: -137.656484 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -414.782796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.782796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.121057 (E_RNA) where: Base-Base interactions energy: -284.614 where: short stacking energy: -117.048 Base-Backbone interact. energy: 2.388 local terms energy: -135.894200 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -389.147325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.147325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.423377 (E_RNA) where: Base-Base interactions energy: -271.629 where: short stacking energy: -119.536 Base-Backbone interact. energy: -0.187 local terms energy: -120.607323 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -391.065782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.065782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.688311 (E_RNA) where: Base-Base interactions energy: -267.670 where: short stacking energy: -121.102 Base-Backbone interact. energy: -0.672 local terms energy: -126.346693 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -32.868 Dist. restrs. and SS energy: 3.623 (S_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: 421 Temperature: 1.200000 Total energy: -347.180704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.180704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.585861 (E_RNA) where: Base-Base interactions energy: -228.384 where: short stacking energy: -108.671 Base-Backbone interact. energy: -0.686 local terms energy: -118.515746 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -28.403 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: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -316.737291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.737291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.206131 (E_RNA) where: Base-Base interactions energy: -211.212 where: short stacking energy: -82.061 Base-Backbone interact. energy: -0.378 local terms energy: -105.616245 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -22.246 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: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -327.757268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.757268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.257309 (E_RNA) where: Base-Base interactions energy: -213.212 where: short stacking energy: -89.911 Base-Backbone interact. energy: -1.217 local terms energy: -113.827847 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -29.296 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: 421 Temperature: 1.350000 Total energy: -298.677926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.677926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.181314 (E_RNA) where: Base-Base interactions energy: -189.151 where: short stacking energy: -89.047 Base-Backbone interact. energy: -0.906 local terms energy: -110.124089 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -25.840 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: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -427.151785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.151785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.461072 (E_RNA) where: Base-Base interactions energy: -301.861 where: short stacking energy: -130.068 Base-Backbone interact. energy: -0.694 local terms energy: -128.906630 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -427.316197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.316197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.198497 (E_RNA) where: Base-Base interactions energy: -299.441 where: short stacking energy: -112.548 Base-Backbone interact. energy: -0.645 local terms energy: -132.112766 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -422.083076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.083076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.675116 (E_RNA) where: Base-Base interactions energy: -293.963 where: short stacking energy: -124.009 Base-Backbone interact. energy: -1.540 local terms energy: -129.171663 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -34.933 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -425.444899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.444899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.817808 (E_RNA) where: Base-Base interactions energy: -291.285 where: short stacking energy: -129.945 Base-Backbone interact. energy: -0.532 local terms energy: -138.000503 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -389.555272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.555272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.310482 (E_RNA) where: Base-Base interactions energy: -268.055 where: short stacking energy: -125.636 Base-Backbone interact. energy: -0.968 local terms energy: -123.288197 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -380.643018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.643018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.379721 (E_RNA) where: Base-Base interactions energy: -274.083 where: short stacking energy: -115.878 Base-Backbone interact. energy: 0.291 local terms energy: -110.587686 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -29.393 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -323.401086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.401086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.020598 (E_RNA) where: Base-Base interactions energy: -215.776 where: short stacking energy: -100.125 Base-Backbone interact. energy: -2.146 local terms energy: -109.098597 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -328.463769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.463769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.940269 (E_RNA) where: Base-Base interactions energy: -214.432 where: short stacking energy: -99.530 Base-Backbone interact. energy: -0.076 local terms energy: -114.432244 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -28.923 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: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -304.949460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.949460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.837677 (E_RNA) where: Base-Base interactions energy: -198.163 where: short stacking energy: -80.176 Base-Backbone interact. energy: -0.925 local terms energy: -106.749790 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -19.099 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: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -321.029658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.029658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.405379 (E_RNA) where: Base-Base interactions energy: -218.765 where: short stacking energy: -106.779 Base-Backbone interact. energy: 1.132 local terms energy: -103.771702 where: bonds (distance) C4'-P energy: -10.240 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -28.907 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: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -429.495698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.495698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.420612 (E_RNA) where: Base-Base interactions energy: -297.191 where: short stacking energy: -112.686 Base-Backbone interact. energy: -1.321 local terms energy: -131.908614 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -32.382 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -423.186300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.186300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.469484 (E_RNA) where: Base-Base interactions energy: -297.660 where: short stacking energy: -117.416 Base-Backbone interact. energy: -1.149 local terms energy: -128.660710 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -430.376511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.376511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.339610 (E_RNA) where: Base-Base interactions energy: -295.335 where: short stacking energy: -124.646 Base-Backbone interact. energy: -0.669 local terms energy: -139.336442 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -392.629281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.629281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.019021 (E_RNA) where: Base-Base interactions energy: -262.789 where: short stacking energy: -111.435 Base-Backbone interact. energy: -1.132 local terms energy: -131.097423 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -411.762223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.762223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.241756 (E_RNA) where: Base-Base interactions energy: -287.194 where: short stacking energy: -118.471 Base-Backbone interact. energy: -1.053 local terms energy: -127.994565 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 4.480 (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: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -387.584414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.584414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.977138 (E_RNA) where: Base-Base interactions energy: -264.860 where: short stacking energy: -104.347 Base-Backbone interact. energy: -0.916 local terms energy: -125.200808 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -29.518 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -336.948681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.948681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.882516 (E_RNA) where: Base-Base interactions energy: -229.344 where: short stacking energy: -96.356 Base-Backbone interact. energy: -0.125 local terms energy: -108.413313 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -27.119 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -324.571948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.571948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.584594 (E_RNA) where: Base-Base interactions energy: -205.727 where: short stacking energy: -89.183 Base-Backbone interact. energy: -0.327 local terms energy: -120.530359 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -333.127393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.127393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.999368 (E_RNA) where: Base-Base interactions energy: -210.657 where: short stacking energy: -91.088 Base-Backbone interact. energy: -1.021 local terms energy: -122.321382 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -315.570056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.570056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.170722 (E_RNA) where: Base-Base interactions energy: -212.808 where: short stacking energy: -82.623 Base-Backbone interact. energy: 0.455 local terms energy: -103.817486 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -19.690 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: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -432.657002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.657002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.709195 (E_RNA) where: Base-Base interactions energy: -292.478 where: short stacking energy: -120.612 Base-Backbone interact. energy: -2.008 local terms energy: -139.222629 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -33.219 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -430.665849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.665849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.791916 (E_RNA) where: Base-Base interactions energy: -297.984 where: short stacking energy: -116.411 Base-Backbone interact. energy: -1.048 local terms energy: -136.759788 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 5.126 (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: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -405.099182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.099182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.789517 (E_RNA) where: Base-Base interactions energy: -289.830 where: short stacking energy: -118.444 Base-Backbone interact. energy: -1.766 local terms energy: -114.194129 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -29.836 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -416.366074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.366074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.698006 (E_RNA) where: Base-Base interactions energy: -294.472 where: short stacking energy: -122.850 Base-Backbone interact. energy: -0.112 local terms energy: -126.113925 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -394.866952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.866952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.917562 (E_RNA) where: Base-Base interactions energy: -274.374 where: short stacking energy: -105.725 Base-Backbone interact. energy: -0.788 local terms energy: -123.755998 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -374.729872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.729872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.783636 (E_RNA) where: Base-Base interactions energy: -257.778 where: short stacking energy: -106.721 Base-Backbone interact. energy: -0.237 local terms energy: -119.768444 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -321.980334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.980334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.606578 (E_RNA) where: Base-Base interactions energy: -220.885 where: short stacking energy: -97.759 Base-Backbone interact. energy: -1.153 local terms energy: -101.568376 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -359.492215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.492215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.338505 (E_RNA) where: Base-Base interactions energy: -252.069 where: short stacking energy: -102.725 Base-Backbone interact. energy: 2.262 local terms energy: -113.531173 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -29.908 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -324.039507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.039507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.048372 (E_RNA) where: Base-Base interactions energy: -208.044 where: short stacking energy: -98.375 Base-Backbone interact. energy: -0.466 local terms energy: -116.537774 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -304.997825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.997825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.915927 (E_RNA) where: Base-Base interactions energy: -207.361 where: short stacking energy: -81.473 Base-Backbone interact. energy: -0.269 local terms energy: -101.285269 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -426.641535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.641535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.159034 (E_RNA) where: Base-Base interactions energy: -295.741 where: short stacking energy: -114.421 Base-Backbone interact. energy: -1.553 local terms energy: -130.865230 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -427.965782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.965782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.225704 (E_RNA) where: Base-Base interactions energy: -291.662 where: short stacking energy: -112.027 Base-Backbone interact. energy: -0.344 local terms energy: -141.220438 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 5.260 (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: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -411.836850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.836850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.068148 (E_RNA) where: Base-Base interactions energy: -281.226 where: short stacking energy: -120.021 Base-Backbone interact. energy: -0.682 local terms energy: -131.160282 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -403.900607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.900607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.639905 (E_RNA) where: Base-Base interactions energy: -273.465 where: short stacking energy: -117.970 Base-Backbone interact. energy: -0.006 local terms energy: -133.168059 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -408.324842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.324842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.463882 (E_RNA) where: Base-Base interactions energy: -286.023 where: short stacking energy: -122.590 Base-Backbone interact. energy: -1.666 local terms energy: -124.774884 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -30.533 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -386.798369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.798369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.982821 (E_RNA) where: Base-Base interactions energy: -262.623 where: short stacking energy: -113.113 Base-Backbone interact. energy: 1.671 local terms energy: -128.031384 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -321.442494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.442494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.011506 (E_RNA) where: Base-Base interactions energy: -204.717 where: short stacking energy: -96.748 Base-Backbone interact. energy: -0.162 local terms energy: -118.131954 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -356.375137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.375137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.828455 (E_RNA) where: Base-Base interactions energy: -253.486 where: short stacking energy: -110.215 Base-Backbone interact. energy: -0.874 local terms energy: -105.467866 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -311.340299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.340299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.830068 (E_RNA) where: Base-Base interactions energy: -205.877 where: short stacking energy: -94.768 Base-Backbone interact. energy: -1.331 local terms energy: -104.621953 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -24.961 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: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -308.870844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.870844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.304276 (E_RNA) where: Base-Base interactions energy: -193.171 where: short stacking energy: -79.337 Base-Backbone interact. energy: -0.069 local terms energy: -117.064232 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -21.673 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -446.904659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.904659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.477173 (E_RNA) where: Base-Base interactions energy: -317.862 where: short stacking energy: -124.145 Base-Backbone interact. energy: -1.758 local terms energy: -132.857166 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -418.706051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.706051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.039009 (E_RNA) where: Base-Base interactions energy: -285.486 where: short stacking energy: -126.151 Base-Backbone interact. energy: -0.985 local terms energy: -135.568826 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -32.246 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -410.344609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.344609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.708212 (E_RNA) where: Base-Base interactions energy: -277.743 where: short stacking energy: -120.740 Base-Backbone interact. energy: -1.842 local terms energy: -132.122845 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -32.657 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -415.090546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.090546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.008015 (E_RNA) where: Base-Base interactions energy: -287.499 where: short stacking energy: -127.391 Base-Backbone interact. energy: -0.074 local terms energy: -130.435272 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -407.876759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.876759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.205845 (E_RNA) where: Base-Base interactions energy: -282.770 where: short stacking energy: -117.422 Base-Backbone interact. energy: -1.165 local terms energy: -128.270848 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -384.652087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.652087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.586052 (E_RNA) where: Base-Base interactions energy: -268.527 where: short stacking energy: -125.964 Base-Backbone interact. energy: -0.289 local terms energy: -118.770235 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 2.934 (S_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: 426 Temperature: 1.200000 Total energy: -375.467455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.467455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.702233 (E_RNA) where: Base-Base interactions energy: -265.997 where: short stacking energy: -114.826 Base-Backbone interact. energy: -0.471 local terms energy: -113.234599 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -31.067 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -304.962354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.962354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.382697 (E_RNA) where: Base-Base interactions energy: -211.711 where: short stacking energy: -85.707 Base-Backbone interact. energy: -0.203 local terms energy: -93.468023 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -21.063 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: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -319.574108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.574108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.311563 (E_RNA) where: Base-Base interactions energy: -211.328 where: short stacking energy: -98.718 Base-Backbone interact. energy: -0.214 local terms energy: -113.769426 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -295.686297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.686297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.277660 (E_RNA) where: Base-Base interactions energy: -190.343 where: short stacking energy: -94.721 Base-Backbone interact. energy: -0.452 local terms energy: -107.482366 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -21.300 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: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -438.657446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.657446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.321283 (E_RNA) where: Base-Base interactions energy: -302.771 where: short stacking energy: -109.726 Base-Backbone interact. energy: -0.366 local terms energy: -140.184463 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -414.504107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.504107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.952576 (E_RNA) where: Base-Base interactions energy: -280.607 where: short stacking energy: -119.294 Base-Backbone interact. energy: -0.775 local terms energy: -133.570475 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -30.292 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: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -415.761131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.761131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.763753 (E_RNA) where: Base-Base interactions energy: -293.326 where: short stacking energy: -122.558 Base-Backbone interact. energy: 1.126 local terms energy: -126.563231 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -408.796391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.796391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.745417 (E_RNA) where: Base-Base interactions energy: -285.767 where: short stacking energy: -121.276 Base-Backbone interact. energy: -0.573 local terms energy: -126.404984 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -395.022356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.022356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.319193 (E_RNA) where: Base-Base interactions energy: -270.216 where: short stacking energy: -114.801 Base-Backbone interact. energy: -1.004 local terms energy: -127.099322 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -377.394733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.394733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.814108 (E_RNA) where: Base-Base interactions energy: -262.860 where: short stacking energy: -100.946 Base-Backbone interact. energy: -2.285 local terms energy: -114.669102 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -369.329573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.329573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.051402 (E_RNA) where: Base-Base interactions energy: -253.960 where: short stacking energy: -105.779 Base-Backbone interact. energy: -0.717 local terms energy: -115.374267 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -30.066 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -323.844447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.844447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.743048 (E_RNA) where: Base-Base interactions energy: -217.060 where: short stacking energy: -98.990 Base-Backbone interact. energy: -0.679 local terms energy: -107.003763 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -22.534 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: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -319.939860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.939860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.972257 (E_RNA) where: Base-Base interactions energy: -206.529 where: short stacking energy: -84.850 Base-Backbone interact. energy: 2.304 local terms energy: -115.747567 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -20.917 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: 427 Temperature: 1.350000 Total energy: -297.004896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.004896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.733882 (E_RNA) where: Base-Base interactions energy: -206.171 where: short stacking energy: -81.143 Base-Backbone interact. energy: 0.066 local terms energy: -91.629536 where: bonds (distance) C4'-P energy: -2.018 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -23.152 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: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -444.355845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.355845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.858949 (E_RNA) where: Base-Base interactions energy: -309.878 where: short stacking energy: -118.925 Base-Backbone interact. energy: -0.475 local terms energy: -138.505722 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -33.219 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -414.510757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.510757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.369642 (E_RNA) where: Base-Base interactions energy: -278.934 where: short stacking energy: -109.439 Base-Backbone interact. energy: -1.472 local terms energy: -134.962785 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -410.521780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.521780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.984360 (E_RNA) where: Base-Base interactions energy: -273.018 where: short stacking energy: -110.905 Base-Backbone interact. energy: -0.138 local terms energy: -139.828758 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -397.893880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.893880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.389695 (E_RNA) where: Base-Base interactions energy: -272.114 where: short stacking energy: -113.443 Base-Backbone interact. energy: -1.036 local terms energy: -128.239766 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -411.675483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.675483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.527206 (E_RNA) where: Base-Base interactions energy: -290.550 where: short stacking energy: -110.492 Base-Backbone interact. energy: -0.201 local terms energy: -124.776851 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -377.034569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.034569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.991288 (E_RNA) where: Base-Base interactions energy: -261.282 where: short stacking energy: -111.284 Base-Backbone interact. energy: 1.374 local terms energy: -121.083898 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -381.671338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.671338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.459520 (E_RNA) where: Base-Base interactions energy: -263.583 where: short stacking energy: -106.514 Base-Backbone interact. energy: -0.356 local terms energy: -118.519922 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -328.535392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.535392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.168501 (E_RNA) where: Base-Base interactions energy: -226.096 where: short stacking energy: -107.117 Base-Backbone interact. energy: 0.767 local terms energy: -103.840273 where: bonds (distance) C4'-P energy: -6.113 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -30.403 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -302.440012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.440012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.956072 (E_RNA) where: Base-Base interactions energy: -194.242 where: short stacking energy: -89.239 Base-Backbone interact. energy: -0.547 local terms energy: -109.166397 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -19.938 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -304.562926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.562926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.873190 (E_RNA) where: Base-Base interactions energy: -215.998 where: short stacking energy: -94.918 Base-Backbone interact. energy: -0.016 local terms energy: -90.859231 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -25.762 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -436.109696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.109696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.573182 (E_RNA) where: Base-Base interactions energy: -305.700 where: short stacking energy: -118.464 Base-Backbone interact. energy: -2.535 local terms energy: -133.338509 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -32.268 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -424.197134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.197134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.268540 (E_RNA) where: Base-Base interactions energy: -288.022 where: short stacking energy: -117.166 Base-Backbone interact. energy: -0.647 local terms energy: -139.598987 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -421.592107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.592107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.292566 (E_RNA) where: Base-Base interactions energy: -293.914 where: short stacking energy: -125.335 Base-Backbone interact. energy: -0.462 local terms energy: -127.916275 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -406.609570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.609570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.455397 (E_RNA) where: Base-Base interactions energy: -282.177 where: short stacking energy: -111.478 Base-Backbone interact. energy: -0.180 local terms energy: -127.097700 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -382.752529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.752529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.355641 (E_RNA) where: Base-Base interactions energy: -272.303 where: short stacking energy: -109.026 Base-Backbone interact. energy: -1.531 local terms energy: -112.521571 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -378.426560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.426560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.985184 (E_RNA) where: Base-Base interactions energy: -260.628 where: short stacking energy: -111.606 Base-Backbone interact. energy: 0.658 local terms energy: -121.015840 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -31.323 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -386.819261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.819261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.708856 (E_RNA) where: Base-Base interactions energy: -262.080 where: short stacking energy: -109.173 Base-Backbone interact. energy: -0.506 local terms energy: -125.122927 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -36.035 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -352.035817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.035817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.326946 (E_RNA) where: Base-Base interactions energy: -248.967 where: short stacking energy: -104.960 Base-Backbone interact. energy: -0.783 local terms energy: -102.577158 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -27.668 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: 429 Temperature: 1.300000 Total energy: -315.655601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.655601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.477621 (E_RNA) where: Base-Base interactions energy: -207.175 where: short stacking energy: -93.115 Base-Backbone interact. energy: -0.168 local terms energy: -110.135005 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -25.033 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -293.051175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.051175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.786460 (E_RNA) where: Base-Base interactions energy: -194.644 where: short stacking energy: -81.017 Base-Backbone interact. energy: 1.277 local terms energy: -100.419005 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -15.177 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -445.984825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.984825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.719295 (E_RNA) where: Base-Base interactions energy: -317.379 where: short stacking energy: -115.942 Base-Backbone interact. energy: -0.986 local terms energy: -130.354319 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -432.605116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.605116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.989166 (E_RNA) where: Base-Base interactions energy: -292.286 where: short stacking energy: -129.778 Base-Backbone interact. energy: -0.843 local terms energy: -142.859720 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 3.384 (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: 430 Temperature: 1.000000 Total energy: -422.626281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.626281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.495977 (E_RNA) where: Base-Base interactions energy: -298.219 where: short stacking energy: -127.208 Base-Backbone interact. energy: -0.232 local terms energy: -128.045394 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -399.155068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.155068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.486508 (E_RNA) where: Base-Base interactions energy: -277.756 where: short stacking energy: -106.573 Base-Backbone interact. energy: -0.290 local terms energy: -122.440520 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -25.323 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -388.378297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.378297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.245783 (E_RNA) where: Base-Base interactions energy: -267.691 where: short stacking energy: -102.344 Base-Backbone interact. energy: -0.473 local terms energy: -121.081629 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -30.727 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -386.390055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.390055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.691901 (E_RNA) where: Base-Base interactions energy: -264.929 where: short stacking energy: -125.598 Base-Backbone interact. energy: 0.231 local terms energy: -124.993608 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -338.386649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.386649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.909380 (E_RNA) where: Base-Base interactions energy: -218.119 where: short stacking energy: -103.678 Base-Backbone interact. energy: 0.056 local terms energy: -120.846212 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -374.748078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.748078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.865426 (E_RNA) where: Base-Base interactions energy: -255.791 where: short stacking energy: -115.260 Base-Backbone interact. energy: -0.397 local terms energy: -122.677636 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -301.347217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.347217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.487050 (E_RNA) where: Base-Base interactions energy: -207.627 where: short stacking energy: -97.042 Base-Backbone interact. energy: -0.724 local terms energy: -97.136485 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 4.140 (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: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -303.304811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.304811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.268197 (E_RNA) where: Base-Base interactions energy: -211.157 where: short stacking energy: -99.900 Base-Backbone interact. energy: -0.309 local terms energy: -96.801602 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -23.196 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -442.981555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.981555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.940356 (E_RNA) where: Base-Base interactions energy: -315.068 where: short stacking energy: -116.675 Base-Backbone interact. energy: 0.365 local terms energy: -130.236895 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -417.867329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.867329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.230794 (E_RNA) where: Base-Base interactions energy: -285.661 where: short stacking energy: -128.432 Base-Backbone interact. energy: -4.109 local terms energy: -131.460875 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -415.228128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.228128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.591968 (E_RNA) where: Base-Base interactions energy: -292.052 where: short stacking energy: -113.740 Base-Backbone interact. energy: -2.732 local terms energy: -122.807784 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -407.452057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.452057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.700928 (E_RNA) where: Base-Base interactions energy: -278.849 where: short stacking energy: -113.311 Base-Backbone interact. energy: -0.295 local terms energy: -129.556715 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -389.626340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.626340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.172428 (E_RNA) where: Base-Base interactions energy: -255.767 where: short stacking energy: -107.495 Base-Backbone interact. energy: -0.353 local terms energy: -138.052689 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -30.865 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -360.554420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.554420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.828931 (E_RNA) where: Base-Base interactions energy: -240.327 where: short stacking energy: -104.763 Base-Backbone interact. energy: -1.801 local terms energy: -118.701355 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -31.046 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: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -370.369845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.369845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.951400 (E_RNA) where: Base-Base interactions energy: -252.799 where: short stacking energy: -108.442 Base-Backbone interact. energy: -0.851 local terms energy: -119.301133 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -25.305 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -386.260095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.260095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.682428 (E_RNA) where: Base-Base interactions energy: -261.319 where: short stacking energy: -108.419 Base-Backbone interact. energy: 2.030 local terms energy: -129.393430 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 2.422 (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: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -301.685009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.685009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.425628 (E_RNA) where: Base-Base interactions energy: -190.904 where: short stacking energy: -73.219 Base-Backbone interact. energy: -0.508 local terms energy: -111.013774 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -17.662 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: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -303.512638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.512638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.607991 (E_RNA) where: Base-Base interactions energy: -202.346 where: short stacking energy: -85.569 Base-Backbone interact. energy: -0.216 local terms energy: -103.045991 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -18.312 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -447.117995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.117995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.923183 (E_RNA) where: Base-Base interactions energy: -307.266 where: short stacking energy: -129.072 Base-Backbone interact. energy: -1.710 local terms energy: -140.947314 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 2.805 (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: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -425.896384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.896384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.333676 (E_RNA) where: Base-Base interactions energy: -300.293 where: short stacking energy: -116.031 Base-Backbone interact. energy: -1.251 local terms energy: -125.790371 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -29.548 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: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -408.676330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.676330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.700293 (E_RNA) where: Base-Base interactions energy: -282.946 where: short stacking energy: -103.031 Base-Backbone interact. energy: -2.628 local terms energy: -124.127027 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -30.269 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: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -412.260206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.260206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.960685 (E_RNA) where: Base-Base interactions energy: -283.133 where: short stacking energy: -116.181 Base-Backbone interact. energy: -0.225 local terms energy: -132.602295 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -394.362242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.362242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.451073 (E_RNA) where: Base-Base interactions energy: -261.300 where: short stacking energy: -103.012 Base-Backbone interact. energy: 0.816 local terms energy: -136.966800 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -356.285385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.285385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.510891 (E_RNA) where: Base-Base interactions energy: -237.908 where: short stacking energy: -108.683 Base-Backbone interact. energy: -0.508 local terms energy: -119.094529 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -382.466942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.466942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.051049 (E_RNA) where: Base-Base interactions energy: -269.241 where: short stacking energy: -108.116 Base-Backbone interact. energy: -0.290 local terms energy: -116.520448 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -25.396 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -374.590241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.590241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.697182 (E_RNA) where: Base-Base interactions energy: -256.303 where: short stacking energy: -108.858 Base-Backbone interact. energy: -0.259 local terms energy: -121.134895 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -25.907 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -292.188566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.188566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.555666 (E_RNA) where: Base-Base interactions energy: -199.339 where: short stacking energy: -81.716 Base-Backbone interact. energy: 2.535 local terms energy: -97.752016 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -18.391 Dist. restrs. and SS energy: 2.367 (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: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -308.775582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.775582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.892701 (E_RNA) where: Base-Base interactions energy: -210.599 where: short stacking energy: -96.332 Base-Backbone interact. energy: 2.654 local terms energy: -101.947021 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -455.647744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.647744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.206613 (E_RNA) where: Base-Base interactions energy: -314.244 where: short stacking energy: -132.299 Base-Backbone interact. energy: -0.720 local terms energy: -144.242986 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -434.689029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.689029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.715024 (E_RNA) where: Base-Base interactions energy: -308.092 where: short stacking energy: -118.331 Base-Backbone interact. energy: -1.849 local terms energy: -129.774673 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 5.026 (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: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -406.764766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.764766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.164334 (E_RNA) where: Base-Base interactions energy: -282.628 where: short stacking energy: -110.176 Base-Backbone interact. energy: -1.689 local terms energy: -123.846699 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -30.417 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: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -416.328220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.328220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.807637 (E_RNA) where: Base-Base interactions energy: -294.092 where: short stacking energy: -122.560 Base-Backbone interact. energy: -1.510 local terms energy: -124.205153 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -408.682894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.682894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.790122 (E_RNA) where: Base-Base interactions energy: -288.783 where: short stacking energy: -105.602 Base-Backbone interact. energy: 0.001 local terms energy: -121.007903 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -389.749970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.749970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.532360 (E_RNA) where: Base-Base interactions energy: -272.896 where: short stacking energy: -107.164 Base-Backbone interact. energy: -0.483 local terms energy: -117.153130 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -30.935 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: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -347.180180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.180180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.783317 (E_RNA) where: Base-Base interactions energy: -229.614 where: short stacking energy: -102.456 Base-Backbone interact. energy: -0.192 local terms energy: -117.977001 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -27.053 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: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -330.832108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.832108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.465622 (E_RNA) where: Base-Base interactions energy: -218.674 where: short stacking energy: -85.527 Base-Backbone interact. energy: 3.241 local terms energy: -116.032206 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -24.732 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: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -356.714540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.714540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.100611 (E_RNA) where: Base-Base interactions energy: -252.822 where: short stacking energy: -99.496 Base-Backbone interact. energy: -0.260 local terms energy: -106.018336 where: bonds (distance) C4'-P energy: -9.297 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -309.852092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.852092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.500729 (E_RNA) where: Base-Base interactions energy: -199.722 where: short stacking energy: -81.192 Base-Backbone interact. energy: -0.566 local terms energy: -112.212150 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -26.226 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -446.857191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.857191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.259253 (E_RNA) where: Base-Base interactions energy: -314.175 where: short stacking energy: -137.238 Base-Backbone interact. energy: 1.279 local terms energy: -137.363325 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 3.402 (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: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -430.607510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.607510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.641717 (E_RNA) where: Base-Base interactions energy: -312.406 where: short stacking energy: -124.141 Base-Backbone interact. energy: -1.120 local terms energy: -121.115772 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -420.847721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.847721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.192586 (E_RNA) where: Base-Base interactions energy: -289.747 where: short stacking energy: -122.209 Base-Backbone interact. energy: -0.012 local terms energy: -132.434187 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -413.638070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.638070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.471103 (E_RNA) where: Base-Base interactions energy: -288.828 where: short stacking energy: -108.341 Base-Backbone interact. energy: -0.066 local terms energy: -125.576329 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -31.855 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -402.414441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.414441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.722281 (E_RNA) where: Base-Base interactions energy: -281.090 where: short stacking energy: -113.479 Base-Backbone interact. energy: 1.861 local terms energy: -124.493154 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -31.909 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -384.172620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.172620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.200762 (E_RNA) where: Base-Base interactions energy: -260.865 where: short stacking energy: -108.992 Base-Backbone interact. energy: -0.376 local terms energy: -125.960324 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -349.011063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.011063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.378152 (E_RNA) where: Base-Base interactions energy: -239.299 where: short stacking energy: -109.527 Base-Backbone interact. energy: -0.041 local terms energy: -110.038196 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -26.058 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: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -338.665433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.665433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.384226 (E_RNA) where: Base-Base interactions energy: -220.409 where: short stacking energy: -102.862 Base-Backbone interact. energy: -0.080 local terms energy: -118.894989 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -329.629076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.629076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.543600 (E_RNA) where: Base-Base interactions energy: -235.947 where: short stacking energy: -101.347 Base-Backbone interact. energy: -0.279 local terms energy: -96.316883 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: 1.601 tors. eta vs tors. theta energy: -30.264 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -341.004371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.004371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.156975 (E_RNA) where: Base-Base interactions energy: -241.986 where: short stacking energy: -104.838 Base-Backbone interact. energy: 0.080 local terms energy: -103.250225 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -28.133 Dist. restrs. and SS energy: 4.153 (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: 435 Temperature: 0.900000 Total energy: -450.726432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.726432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.795958 (E_RNA) where: Base-Base interactions energy: -312.674 where: short stacking energy: -135.673 Base-Backbone interact. energy: -0.936 local terms energy: -140.186399 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -438.882434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.882434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.746089 (E_RNA) where: Base-Base interactions energy: -321.618 where: short stacking energy: -124.378 Base-Backbone interact. energy: 1.637 local terms energy: -123.765187 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 4.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -417.158396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.158396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.584982 (E_RNA) where: Base-Base interactions energy: -281.247 where: short stacking energy: -118.019 Base-Backbone interact. energy: -1.261 local terms energy: -135.077935 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -31.139 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -418.095887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.095887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.684288 (E_RNA) where: Base-Base interactions energy: -290.586 where: short stacking energy: -102.440 Base-Backbone interact. energy: -0.661 local terms energy: -127.437509 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -30.032 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -404.584029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.584029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.321613 (E_RNA) where: Base-Base interactions energy: -276.792 where: short stacking energy: -121.122 Base-Backbone interact. energy: 0.221 local terms energy: -130.750992 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -33.739 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -380.580473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.580473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.004610 (E_RNA) where: Base-Base interactions energy: -272.845 where: short stacking energy: -108.599 Base-Backbone interact. energy: -1.442 local terms energy: -109.718107 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -346.592772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.592772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.779640 (E_RNA) where: Base-Base interactions energy: -232.394 where: short stacking energy: -101.129 Base-Backbone interact. energy: -1.196 local terms energy: -113.189237 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -28.562 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: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -317.463362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.463362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.873413 (E_RNA) where: Base-Base interactions energy: -206.852 where: short stacking energy: -97.543 Base-Backbone interact. energy: -0.298 local terms energy: -110.723581 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -27.922 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: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -307.723511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.723511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.215464 (E_RNA) where: Base-Base interactions energy: -206.483 where: short stacking energy: -97.609 Base-Backbone interact. energy: -0.748 local terms energy: -102.985230 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -23.215 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -345.163948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.163948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.169775 (E_RNA) where: Base-Base interactions energy: -231.510 where: short stacking energy: -100.701 Base-Backbone interact. energy: -0.295 local terms energy: -115.364100 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -28.657 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -439.305355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.305355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.054862 (E_RNA) where: Base-Base interactions energy: -309.269 where: short stacking energy: -129.567 Base-Backbone interact. energy: -1.103 local terms energy: -133.682942 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -445.700778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.700778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.250075 (E_RNA) where: Base-Base interactions energy: -312.476 where: short stacking energy: -132.389 Base-Backbone interact. energy: -1.064 local terms energy: -135.710756 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -408.958448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.958448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.179059 (E_RNA) where: Base-Base interactions energy: -273.776 where: short stacking energy: -118.304 Base-Backbone interact. energy: -0.587 local terms energy: -134.816097 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -34.473 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: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -403.900257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.900257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.836839 (E_RNA) where: Base-Base interactions energy: -273.772 where: short stacking energy: -110.856 Base-Backbone interact. energy: -0.944 local terms energy: -132.120940 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -27.835 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -382.042050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.042050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.375357 (E_RNA) where: Base-Base interactions energy: -253.367 where: short stacking energy: -108.547 Base-Backbone interact. energy: -1.662 local terms energy: -128.346620 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -28.788 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -372.886621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.886621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.493726 (E_RNA) where: Base-Base interactions energy: -250.512 where: short stacking energy: -109.803 Base-Backbone interact. energy: -0.435 local terms energy: -127.546417 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -337.226762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.226762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.601094 (E_RNA) where: Base-Base interactions energy: -224.183 where: short stacking energy: -104.739 Base-Backbone interact. energy: 0.930 local terms energy: -114.347533 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -31.243 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: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -356.505395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.505395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.376279 (E_RNA) where: Base-Base interactions energy: -247.587 where: short stacking energy: -111.202 Base-Backbone interact. energy: -0.110 local terms energy: -111.679694 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -26.713 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -312.072744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.072744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.829134 (E_RNA) where: Base-Base interactions energy: -206.188 where: short stacking energy: -98.172 Base-Backbone interact. energy: -0.607 local terms energy: -108.034515 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -314.128271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.128271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.198921 (E_RNA) where: Base-Base interactions energy: -205.354 where: short stacking energy: -92.540 Base-Backbone interact. energy: 0.354 local terms energy: -110.198179 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -23.540 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: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -427.073322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.073322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.962857 (E_RNA) where: Base-Base interactions energy: -300.499 where: short stacking energy: -118.589 Base-Backbone interact. energy: 0.166 local terms energy: -131.629780 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -31.494 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -432.860503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.860503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.795790 (E_RNA) where: Base-Base interactions energy: -290.924 where: short stacking energy: -121.507 Base-Backbone interact. energy: -1.559 local terms energy: -143.313220 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -408.104229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.104229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.037338 (E_RNA) where: Base-Base interactions energy: -294.615 where: short stacking energy: -115.595 Base-Backbone interact. energy: -1.519 local terms energy: -112.902758 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -33.507 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -406.929477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.929477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.656568 (E_RNA) where: Base-Base interactions energy: -277.594 where: short stacking energy: -110.716 Base-Backbone interact. energy: 1.406 local terms energy: -131.467704 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -391.662506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.662506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.692884 (E_RNA) where: Base-Base interactions energy: -257.169 where: short stacking energy: -113.098 Base-Backbone interact. energy: -0.702 local terms energy: -137.821326 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -391.876910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.876910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.780617 (E_RNA) where: Base-Base interactions energy: -266.569 where: short stacking energy: -118.546 Base-Backbone interact. energy: -0.305 local terms energy: -128.906552 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -316.892041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.892041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.336985 (E_RNA) where: Base-Base interactions energy: -203.956 where: short stacking energy: -84.443 Base-Backbone interact. energy: -0.723 local terms energy: -112.657280 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -17.413 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: 437 Temperature: 1.250000 Total energy: -375.471491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.471491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.420981 (E_RNA) where: Base-Base interactions energy: -266.697 where: short stacking energy: -114.241 Base-Backbone interact. energy: -0.648 local terms energy: -112.075823 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -29.932 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -301.390730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.390730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.071633 (E_RNA) where: Base-Base interactions energy: -182.738 where: short stacking energy: -84.054 Base-Backbone interact. energy: -1.030 local terms energy: -119.304124 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -298.135630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.135630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.394988 (E_RNA) where: Base-Base interactions energy: -193.151 where: short stacking energy: -90.265 Base-Backbone interact. energy: -1.005 local terms energy: -106.238669 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -437.183434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.183434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.662557 (E_RNA) where: Base-Base interactions energy: -306.498 where: short stacking energy: -118.516 Base-Backbone interact. energy: -0.582 local terms energy: -132.582251 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -32.337 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: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -431.343918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.343918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.954324 (E_RNA) where: Base-Base interactions energy: -301.544 where: short stacking energy: -108.625 Base-Backbone interact. energy: 0.062 local terms energy: -134.472713 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 4.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -404.270211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.270211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.427538 (E_RNA) where: Base-Base interactions energy: -279.855 where: short stacking energy: -112.996 Base-Backbone interact. energy: 0.270 local terms energy: -125.842625 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -400.928414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.928414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.940719 (E_RNA) where: Base-Base interactions energy: -281.871 where: short stacking energy: -119.353 Base-Backbone interact. energy: -0.675 local terms energy: -121.395475 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -389.475506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.475506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.776385 (E_RNA) where: Base-Base interactions energy: -261.329 where: short stacking energy: -103.738 Base-Backbone interact. energy: -0.300 local terms energy: -131.147504 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -389.026476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.026476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.339495 (E_RNA) where: Base-Base interactions energy: -264.923 where: short stacking energy: -111.528 Base-Backbone interact. energy: -0.269 local terms energy: -125.146945 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -31.682 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: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -336.392695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.392695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.765517 (E_RNA) where: Base-Base interactions energy: -218.683 where: short stacking energy: -95.178 Base-Backbone interact. energy: -0.575 local terms energy: -117.507790 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -32.469 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: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -322.453014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.453014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.518262 (E_RNA) where: Base-Base interactions energy: -211.672 where: short stacking energy: -101.085 Base-Backbone interact. energy: -0.243 local terms energy: -111.603369 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -23.311 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -319.725498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.725498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.060753 (E_RNA) where: Base-Base interactions energy: -209.304 where: short stacking energy: -89.243 Base-Backbone interact. energy: -0.112 local terms energy: -111.645227 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -24.675 Dist. restrs. and SS energy: 1.335 (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: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -302.759497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.759497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.861834 (E_RNA) where: Base-Base interactions energy: -212.607 where: short stacking energy: -98.368 Base-Backbone interact. energy: -0.310 local terms energy: -94.945216 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -431.662451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.662451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.931671 (E_RNA) where: Base-Base interactions energy: -308.822 where: short stacking energy: -117.825 Base-Backbone interact. energy: 0.278 local terms energy: -125.387906 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -32.726 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: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -421.123305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.123305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.908848 (E_RNA) where: Base-Base interactions energy: -288.347 where: short stacking energy: -119.025 Base-Backbone interact. energy: -0.744 local terms energy: -135.817318 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: 3.786 (S_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: 439 Temperature: 1.000000 Total energy: -405.694279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.694279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.068718 (E_RNA) where: Base-Base interactions energy: -283.563 where: short stacking energy: -118.338 Base-Backbone interact. energy: -0.031 local terms energy: -123.474201 where: bonds (distance) C4'-P energy: -11.340 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -414.612821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.612821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.571328 (E_RNA) where: Base-Base interactions energy: -281.356 where: short stacking energy: -124.296 Base-Backbone interact. energy: -0.774 local terms energy: -136.441349 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -398.834699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.834699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.196587 (E_RNA) where: Base-Base interactions energy: -274.953 where: short stacking energy: -121.770 Base-Backbone interact. energy: -0.948 local terms energy: -129.296007 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 6.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -398.319982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.319982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.005678 (E_RNA) where: Base-Base interactions energy: -275.274 where: short stacking energy: -104.149 Base-Backbone interact. energy: 0.463 local terms energy: -126.194404 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -29.494 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -348.023425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.023425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.372760 (E_RNA) where: Base-Base interactions energy: -215.297 where: short stacking energy: -101.908 Base-Backbone interact. energy: -0.719 local terms energy: -132.357060 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -28.839 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: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -304.119625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.119625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.898430 (E_RNA) where: Base-Base interactions energy: -209.681 where: short stacking energy: -99.390 Base-Backbone interact. energy: -0.076 local terms energy: -96.141799 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -19.740 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -300.736413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.736413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.049346 (E_RNA) where: Base-Base interactions energy: -199.293 where: short stacking energy: -80.433 Base-Backbone interact. energy: -0.548 local terms energy: -101.209231 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -13.162 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: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -284.542868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.542868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.794355 (E_RNA) where: Base-Base interactions energy: -183.605 where: short stacking energy: -79.943 Base-Backbone interact. energy: -1.299 local terms energy: -100.890033 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -16.067 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: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -438.803444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.803444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.926457 (E_RNA) where: Base-Base interactions energy: -305.234 where: short stacking energy: -122.917 Base-Backbone interact. energy: -0.524 local terms energy: -136.168355 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 3.123 (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: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -428.349361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.349361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.787290 (E_RNA) where: Base-Base interactions energy: -297.013 where: short stacking energy: -125.422 Base-Backbone interact. energy: -1.425 local terms energy: -135.349497 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 5.438 (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: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -408.766181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.766181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.536842 (E_RNA) where: Base-Base interactions energy: -270.739 where: short stacking energy: -112.813 Base-Backbone interact. energy: -0.680 local terms energy: -138.118764 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -35.499 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: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -402.634249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.634249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.381589 (E_RNA) where: Base-Base interactions energy: -274.962 where: short stacking energy: -120.101 Base-Backbone interact. energy: 0.638 local terms energy: -131.058259 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -408.680899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.680899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.052853 (E_RNA) where: Base-Base interactions energy: -280.783 where: short stacking energy: -120.670 Base-Backbone interact. energy: 0.167 local terms energy: -131.436582 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -387.835551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.835551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.494426 (E_RNA) where: Base-Base interactions energy: -258.867 where: short stacking energy: -114.295 Base-Backbone interact. energy: -1.239 local terms energy: -131.387956 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -336.851986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.851986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.056924 (E_RNA) where: Base-Base interactions energy: -230.147 where: short stacking energy: -113.833 Base-Backbone interact. energy: -0.677 local terms energy: -106.233237 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -28.660 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: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -319.742232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.742232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.563003 (E_RNA) where: Base-Base interactions energy: -220.626 where: short stacking energy: -102.910 Base-Backbone interact. energy: -0.297 local terms energy: -102.640324 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -21.102 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -304.131279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.131279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.535556 (E_RNA) where: Base-Base interactions energy: -204.115 where: short stacking energy: -97.094 Base-Backbone interact. energy: -2.147 local terms energy: -102.274052 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -25.287 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -291.510131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.510131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.711496 (E_RNA) where: Base-Base interactions energy: -188.199 where: short stacking energy: -91.666 Base-Backbone interact. energy: -0.542 local terms energy: -103.970214 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -25.231 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -435.408338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.408338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.387876 (E_RNA) where: Base-Base interactions energy: -292.544 where: short stacking energy: -123.324 Base-Backbone interact. energy: -1.287 local terms energy: -142.556948 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -417.645344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.645344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.991273 (E_RNA) where: Base-Base interactions energy: -292.648 where: short stacking energy: -112.950 Base-Backbone interact. energy: -1.697 local terms energy: -123.646175 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -27.083 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -425.915150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.915150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.579876 (E_RNA) where: Base-Base interactions energy: -295.777 where: short stacking energy: -127.309 Base-Backbone interact. energy: -0.930 local terms energy: -133.873041 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -32.927 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -419.608445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.608445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.376046 (E_RNA) where: Base-Base interactions energy: -288.013 where: short stacking energy: -130.434 Base-Backbone interact. energy: 0.322 local terms energy: -134.684844 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -399.976639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.976639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.840173 (E_RNA) where: Base-Base interactions energy: -273.734 where: short stacking energy: -116.422 Base-Backbone interact. energy: -0.197 local terms energy: -129.908549 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -385.906633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.906633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.444389 (E_RNA) where: Base-Base interactions energy: -258.073 where: short stacking energy: -106.741 Base-Backbone interact. energy: -0.729 local terms energy: -130.643126 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -342.639941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.639941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.881537 (E_RNA) where: Base-Base interactions energy: -227.810 where: short stacking energy: -102.977 Base-Backbone interact. energy: -0.226 local terms energy: -114.845353 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -25.872 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: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -302.895669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.895669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.538266 (E_RNA) where: Base-Base interactions energy: -205.996 where: short stacking energy: -88.823 Base-Backbone interact. energy: -0.134 local terms energy: -98.408160 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -309.857248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.857248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.061841 (E_RNA) where: Base-Base interactions energy: -204.601 where: short stacking energy: -89.919 Base-Backbone interact. energy: -0.220 local terms energy: -109.240228 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -20.508 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -308.541780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.541780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.060700 (E_RNA) where: Base-Base interactions energy: -201.345 where: short stacking energy: -93.273 Base-Backbone interact. energy: -1.567 local terms energy: -107.149019 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -429.713733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.713733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.263985 (E_RNA) where: Base-Base interactions energy: -293.332 where: short stacking energy: -118.872 Base-Backbone interact. energy: -1.197 local terms energy: -135.735693 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -30.427 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: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -430.019646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.019646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.819852 (E_RNA) where: Base-Base interactions energy: -290.051 where: short stacking energy: -117.360 Base-Backbone interact. energy: -1.592 local terms energy: -139.176918 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -33.492 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: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -416.924760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.924760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.637620 (E_RNA) where: Base-Base interactions energy: -294.123 where: short stacking energy: -120.031 Base-Backbone interact. energy: 0.253 local terms energy: -127.767075 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -404.629645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.629645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.735637 (E_RNA) where: Base-Base interactions energy: -277.560 where: short stacking energy: -108.027 Base-Backbone interact. energy: -0.569 local terms energy: -127.606507 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -393.421689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.421689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.862665 (E_RNA) where: Base-Base interactions energy: -263.748 where: short stacking energy: -113.980 Base-Backbone interact. energy: -0.128 local terms energy: -132.986753 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -390.074728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.074728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.480943 (E_RNA) where: Base-Base interactions energy: -270.446 where: short stacking energy: -118.060 Base-Backbone interact. energy: -1.470 local terms energy: -121.564476 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -31.286 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -358.126422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.126422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.614725 (E_RNA) where: Base-Base interactions energy: -235.524 where: short stacking energy: -110.473 Base-Backbone interact. energy: -0.307 local terms energy: -122.783862 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -28.104 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: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -329.672479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.672479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.977204 (E_RNA) where: Base-Base interactions energy: -213.817 where: short stacking energy: -88.617 Base-Backbone interact. energy: -1.018 local terms energy: -115.141751 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -27.734 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: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -313.528535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.528535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.598292 (E_RNA) where: Base-Base interactions energy: -211.600 where: short stacking energy: -93.530 Base-Backbone interact. energy: -1.620 local terms energy: -103.378426 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -26.669 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -309.261368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.261368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.379064 (E_RNA) where: Base-Base interactions energy: -206.956 where: short stacking energy: -88.060 Base-Backbone interact. energy: 1.354 local terms energy: -103.777274 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -23.807 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: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -424.481282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.481282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.274026 (E_RNA) where: Base-Base interactions energy: -286.415 where: short stacking energy: -121.805 Base-Backbone interact. energy: -0.263 local terms energy: -139.596034 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -34.733 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -434.016656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.016656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.951751 (E_RNA) where: Base-Base interactions energy: -297.682 where: short stacking energy: -113.960 Base-Backbone interact. energy: -0.889 local terms energy: -139.381067 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -31.857 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -418.675950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.675950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.232104 (E_RNA) where: Base-Base interactions energy: -299.824 where: short stacking energy: -112.867 Base-Backbone interact. energy: -1.074 local terms energy: -118.334530 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -408.627086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.627086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.463841 (E_RNA) where: Base-Base interactions energy: -283.902 where: short stacking energy: -122.317 Base-Backbone interact. energy: -0.196 local terms energy: -128.365305 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -394.961465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.961465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.202140 (E_RNA) where: Base-Base interactions energy: -275.009 where: short stacking energy: -111.450 Base-Backbone interact. energy: -2.895 local terms energy: -117.297874 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -31.582 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: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -345.194008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.194008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.882439 (E_RNA) where: Base-Base interactions energy: -221.880 where: short stacking energy: -107.534 Base-Backbone interact. energy: -0.255 local terms energy: -123.747675 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -34.664 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: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -376.163897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.163897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.463941 (E_RNA) where: Base-Base interactions energy: -254.042 where: short stacking energy: -109.332 Base-Backbone interact. energy: -0.692 local terms energy: -125.729282 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -34.040 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -336.082142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.082142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.982301 (E_RNA) where: Base-Base interactions energy: -209.747 where: short stacking energy: -105.006 Base-Backbone interact. energy: -0.233 local terms energy: -127.001977 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -31.792 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -316.844151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.844151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.009314 (E_RNA) where: Base-Base interactions energy: -213.014 where: short stacking energy: -101.570 Base-Backbone interact. energy: 0.536 local terms energy: -107.531604 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -301.030442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.030442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.719826 (E_RNA) where: Base-Base interactions energy: -196.363 where: short stacking energy: -94.852 Base-Backbone interact. energy: -0.148 local terms energy: -105.208754 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -24.675 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: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -429.528410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.528410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.971222 (E_RNA) where: Base-Base interactions energy: -291.226 where: short stacking energy: -115.947 Base-Backbone interact. energy: 0.371 local terms energy: -143.116193 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -413.475968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.475968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.350029 (E_RNA) where: Base-Base interactions energy: -289.162 where: short stacking energy: -122.582 Base-Backbone interact. energy: -0.213 local terms energy: -124.975156 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -34.927 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: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -419.536717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.536717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.310980 (E_RNA) where: Base-Base interactions energy: -279.252 where: short stacking energy: -111.393 Base-Backbone interact. energy: -2.282 local terms energy: -138.777337 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -404.112953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.112953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.831771 (E_RNA) where: Base-Base interactions energy: -270.408 where: short stacking energy: -119.969 Base-Backbone interact. energy: -1.495 local terms energy: -135.929400 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -392.175406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.175406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.988276 (E_RNA) where: Base-Base interactions energy: -272.271 where: short stacking energy: -122.237 Base-Backbone interact. energy: 1.440 local terms energy: -125.157584 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -343.315481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.315481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.442978 (E_RNA) where: Base-Base interactions energy: -220.091 where: short stacking energy: -104.657 Base-Backbone interact. energy: -0.537 local terms energy: -123.815232 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -27.263 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -386.327009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.327009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.111823 (E_RNA) where: Base-Base interactions energy: -259.342 where: short stacking energy: -109.960 Base-Backbone interact. energy: 0.550 local terms energy: -128.320710 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -307.505694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.505694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.379626 (E_RNA) where: Base-Base interactions energy: -195.918 where: short stacking energy: -90.074 Base-Backbone interact. energy: -0.092 local terms energy: -114.369127 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -21.021 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -307.989450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.989450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.213547 (E_RNA) where: Base-Base interactions energy: -204.161 where: short stacking energy: -101.163 Base-Backbone interact. energy: -0.144 local terms energy: -104.908509 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -25.904 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: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -311.848439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.848439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.803653 (E_RNA) where: Base-Base interactions energy: -195.511 where: short stacking energy: -88.720 Base-Backbone interact. energy: -0.165 local terms energy: -119.127291 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -23.444 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -436.831031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.831031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.714032 (E_RNA) where: Base-Base interactions energy: -301.542 where: short stacking energy: -121.193 Base-Backbone interact. energy: -1.616 local terms energy: -138.556447 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -31.119 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -447.277460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.277460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.449788 (E_RNA) where: Base-Base interactions energy: -309.291 where: short stacking energy: -120.578 Base-Backbone interact. energy: -1.293 local terms energy: -136.864983 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -31.599 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: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -420.415434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.415434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.918351 (E_RNA) where: Base-Base interactions energy: -288.446 where: short stacking energy: -120.660 Base-Backbone interact. energy: -0.373 local terms energy: -133.100011 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -412.572276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.572276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.052222 (E_RNA) where: Base-Base interactions energy: -278.627 where: short stacking energy: -118.405 Base-Backbone interact. energy: -1.953 local terms energy: -135.472881 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 3.480 (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: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -396.760293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.760293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.839436 (E_RNA) where: Base-Base interactions energy: -268.701 where: short stacking energy: -111.166 Base-Backbone interact. energy: -0.041 local terms energy: -131.096961 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -382.699534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.699534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.821875 (E_RNA) where: Base-Base interactions energy: -260.066 where: short stacking energy: -121.996 Base-Backbone interact. energy: 1.813 local terms energy: -128.568496 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 4.122 (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: 445 Temperature: 1.200000 Total energy: -352.183086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.183086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.345644 (E_RNA) where: Base-Base interactions energy: -230.029 where: short stacking energy: -99.978 Base-Backbone interact. energy: -1.137 local terms energy: -123.179544 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -320.289765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.289765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.725341 (E_RNA) where: Base-Base interactions energy: -210.615 where: short stacking energy: -106.993 Base-Backbone interact. energy: -0.109 local terms energy: -111.000923 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -24.100 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: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -334.002000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.002000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.516377 (E_RNA) where: Base-Base interactions energy: -218.584 where: short stacking energy: -95.031 Base-Backbone interact. energy: -0.696 local terms energy: -115.236911 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -26.183 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: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -298.484254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.484254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.356941 (E_RNA) where: Base-Base interactions energy: -203.072 where: short stacking energy: -88.922 Base-Backbone interact. energy: 1.169 local terms energy: -97.453980 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -23.487 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -437.160182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.160182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.059792 (E_RNA) where: Base-Base interactions energy: -309.055 where: short stacking energy: -125.310 Base-Backbone interact. energy: -1.063 local terms energy: -129.941579 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -33.365 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -425.132537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.132537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.865236 (E_RNA) where: Base-Base interactions energy: -296.115 where: short stacking energy: -110.354 Base-Backbone interact. energy: -0.492 local terms energy: -133.257395 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -409.359480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.359480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.112804 (E_RNA) where: Base-Base interactions energy: -276.027 where: short stacking energy: -116.816 Base-Backbone interact. energy: -3.298 local terms energy: -130.787775 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -408.190373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.190373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.351431 (E_RNA) where: Base-Base interactions energy: -290.609 where: short stacking energy: -106.585 Base-Backbone interact. energy: -0.317 local terms energy: -118.424597 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -405.377746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.377746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.613315 (E_RNA) where: Base-Base interactions energy: -275.670 where: short stacking energy: -115.685 Base-Backbone interact. energy: -1.554 local terms energy: -131.389548 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -379.427901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.427901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.224420 (E_RNA) where: Base-Base interactions energy: -262.648 where: short stacking energy: -120.386 Base-Backbone interact. energy: -0.898 local terms energy: -119.678091 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -4.887 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -350.441148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.441148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.614733 (E_RNA) where: Base-Base interactions energy: -240.521 where: short stacking energy: -112.963 Base-Backbone interact. energy: -0.737 local terms energy: -109.356392 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -28.669 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: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -329.681177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.681177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.522984 (E_RNA) where: Base-Base interactions energy: -207.895 where: short stacking energy: -103.573 Base-Backbone interact. energy: -0.348 local terms energy: -122.279563 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -30.537 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -335.708747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.708747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.944944 (E_RNA) where: Base-Base interactions energy: -218.237 where: short stacking energy: -107.874 Base-Backbone interact. energy: -0.239 local terms energy: -118.468735 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -30.802 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: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -295.050254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.050254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.751285 (E_RNA) where: Base-Base interactions energy: -196.596 where: short stacking energy: -91.522 Base-Backbone interact. energy: 0.072 local terms energy: -100.227197 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -18.367 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -442.039119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.039119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.893502 (E_RNA) where: Base-Base interactions energy: -305.734 where: short stacking energy: -122.511 Base-Backbone interact. energy: -0.782 local terms energy: -139.377455 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -427.701481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.701481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.949622 (E_RNA) where: Base-Base interactions energy: -288.011 where: short stacking energy: -120.385 Base-Backbone interact. energy: 0.190 local terms energy: -143.128943 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -406.256743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.256743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.293492 (E_RNA) where: Base-Base interactions energy: -281.338 where: short stacking energy: -121.302 Base-Backbone interact. energy: -1.097 local terms energy: -126.858302 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -409.925761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.925761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.819523 (E_RNA) where: Base-Base interactions energy: -279.092 where: short stacking energy: -111.604 Base-Backbone interact. energy: -2.804 local terms energy: -128.924102 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -30.962 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -398.543576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.543576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.368502 (E_RNA) where: Base-Base interactions energy: -285.095 where: short stacking energy: -113.109 Base-Backbone interact. energy: -0.071 local terms energy: -116.202481 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -387.633282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.633282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.448097 (E_RNA) where: Base-Base interactions energy: -259.089 where: short stacking energy: -111.856 Base-Backbone interact. energy: -0.762 local terms energy: -128.597623 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -30.805 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -338.386601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.386601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.775274 (E_RNA) where: Base-Base interactions energy: -223.424 where: short stacking energy: -107.232 Base-Backbone interact. energy: -0.259 local terms energy: -117.092181 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -317.935949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.935949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.243050 (E_RNA) where: Base-Base interactions energy: -207.131 where: short stacking energy: -97.353 Base-Backbone interact. energy: -0.579 local terms energy: -111.533289 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -25.221 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: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -329.956097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.956097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.417545 (E_RNA) where: Base-Base interactions energy: -226.645 where: short stacking energy: -105.062 Base-Backbone interact. energy: -0.157 local terms energy: -105.616256 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -5.457 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -312.592268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.592268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.956896 (E_RNA) where: Base-Base interactions energy: -202.216 where: short stacking energy: -92.725 Base-Backbone interact. energy: 2.969 local terms energy: -114.709810 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -433.228283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.228283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.177462 (E_RNA) where: Base-Base interactions energy: -297.562 where: short stacking energy: -126.265 Base-Backbone interact. energy: -0.179 local terms energy: -138.436513 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -429.638408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.638408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.057509 (E_RNA) where: Base-Base interactions energy: -302.162 where: short stacking energy: -116.298 Base-Backbone interact. energy: -1.262 local terms energy: -129.633047 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -419.081574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.081574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.861874 (E_RNA) where: Base-Base interactions energy: -301.541 where: short stacking energy: -121.238 Base-Backbone interact. energy: -0.765 local terms energy: -117.555115 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -404.387541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.387541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.959899 (E_RNA) where: Base-Base interactions energy: -271.507 where: short stacking energy: -113.487 Base-Backbone interact. energy: -0.245 local terms energy: -135.207454 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -388.937832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.937832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.125052 (E_RNA) where: Base-Base interactions energy: -268.518 where: short stacking energy: -119.404 Base-Backbone interact. energy: -0.579 local terms energy: -123.027770 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -33.047 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -390.933698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.933698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.657713 (E_RNA) where: Base-Base interactions energy: -270.425 where: short stacking energy: -102.175 Base-Backbone interact. energy: -0.159 local terms energy: -121.073116 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -31.402 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -345.410560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.410560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.428578 (E_RNA) where: Base-Base interactions energy: -231.432 where: short stacking energy: -113.991 Base-Backbone interact. energy: -0.012 local terms energy: -114.983977 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -27.949 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: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -321.226373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.226373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.272891 (E_RNA) where: Base-Base interactions energy: -216.206 where: short stacking energy: -100.789 Base-Backbone interact. energy: -0.073 local terms energy: -106.993684 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -305.465973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.465973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.490133 (E_RNA) where: Base-Base interactions energy: -199.967 where: short stacking energy: -95.550 Base-Backbone interact. energy: -0.166 local terms energy: -108.357397 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -24.508 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -303.127700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.127700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.773028 (E_RNA) where: Base-Base interactions energy: -206.331 where: short stacking energy: -83.935 Base-Backbone interact. energy: -0.606 local terms energy: -97.835407 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -432.886562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.886562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.092450 (E_RNA) where: Base-Base interactions energy: -293.984 where: short stacking energy: -130.412 Base-Backbone interact. energy: -0.628 local terms energy: -142.479999 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -427.036840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.036840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.314800 (E_RNA) where: Base-Base interactions energy: -294.035 where: short stacking energy: -125.233 Base-Backbone interact. energy: -0.127 local terms energy: -134.152546 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -419.299649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.299649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.595830 (E_RNA) where: Base-Base interactions energy: -291.909 where: short stacking energy: -119.093 Base-Backbone interact. energy: 1.206 local terms energy: -132.893040 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -29.156 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -416.736805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.736805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.232441 (E_RNA) where: Base-Base interactions energy: -285.280 where: short stacking energy: -127.340 Base-Backbone interact. energy: -1.014 local terms energy: -133.939162 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -398.676626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.676626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.285827 (E_RNA) where: Base-Base interactions energy: -274.128 where: short stacking energy: -110.698 Base-Backbone interact. energy: -1.350 local terms energy: -123.808621 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -28.105 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -374.206122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.206122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.860378 (E_RNA) where: Base-Base interactions energy: -263.217 where: short stacking energy: -110.757 Base-Backbone interact. energy: -0.492 local terms energy: -111.152040 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -29.151 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -332.371131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.371131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.735030 (E_RNA) where: Base-Base interactions energy: -215.815 where: short stacking energy: -94.517 Base-Backbone interact. energy: -1.155 local terms energy: -115.765732 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -30.163 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: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -333.059754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.059754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.659322 (E_RNA) where: Base-Base interactions energy: -221.902 where: short stacking energy: -99.769 Base-Backbone interact. energy: 0.547 local terms energy: -112.304376 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -20.137 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -312.795685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.795685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.272530 (E_RNA) where: Base-Base interactions energy: -206.612 where: short stacking energy: -84.809 Base-Backbone interact. energy: 1.264 local terms energy: -108.924277 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -292.778333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.778333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.409012 (E_RNA) where: Base-Base interactions energy: -200.550 where: short stacking energy: -93.595 Base-Backbone interact. energy: -0.451 local terms energy: -92.407583 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -18.854 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: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -441.467946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.467946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.958725 (E_RNA) where: Base-Base interactions energy: -301.756 where: short stacking energy: -124.276 Base-Backbone interact. energy: -0.367 local terms energy: -140.835540 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -435.058157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.058157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.724072 (E_RNA) where: Base-Base interactions energy: -300.802 where: short stacking energy: -134.784 Base-Backbone interact. energy: 0.124 local terms energy: -137.046292 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -410.060098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.060098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.338737 (E_RNA) where: Base-Base interactions energy: -280.013 where: short stacking energy: -123.199 Base-Backbone interact. energy: 0.185 local terms energy: -133.510145 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -422.099808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.099808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.001677 (E_RNA) where: Base-Base interactions energy: -290.540 where: short stacking energy: -112.133 Base-Backbone interact. energy: -1.225 local terms energy: -135.236711 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -31.221 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -391.113092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.113092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.863239 (E_RNA) where: Base-Base interactions energy: -259.302 where: short stacking energy: -112.355 Base-Backbone interact. energy: -0.628 local terms energy: -131.932938 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -28.895 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -383.726769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.726769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.153900 (E_RNA) where: Base-Base interactions energy: -262.110 where: short stacking energy: -110.562 Base-Backbone interact. energy: -0.144 local terms energy: -124.899324 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -344.161809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.161809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.368848 (E_RNA) where: Base-Base interactions energy: -227.191 where: short stacking energy: -112.742 Base-Backbone interact. energy: -0.501 local terms energy: -116.676784 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -30.011 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: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -311.766207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.766207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.219384 (E_RNA) where: Base-Base interactions energy: -212.470 where: short stacking energy: -86.190 Base-Backbone interact. energy: -0.558 local terms energy: -100.192336 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -20.392 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: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -306.591844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.591844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.474857 (E_RNA) where: Base-Base interactions energy: -196.599 where: short stacking energy: -85.066 Base-Backbone interact. energy: -0.119 local terms energy: -112.756599 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -25.234 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -295.094146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.094146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.177134 (E_RNA) where: Base-Base interactions energy: -187.904 where: short stacking energy: -82.455 Base-Backbone interact. energy: 0.466 local terms energy: -108.738603 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -25.869 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -440.747371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.747371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.649719 (E_RNA) where: Base-Base interactions energy: -295.446 where: short stacking energy: -127.634 Base-Backbone interact. energy: 3.038 local terms energy: -149.241864 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -429.754195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.754195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.440194 (E_RNA) where: Base-Base interactions energy: -290.297 where: short stacking energy: -128.038 Base-Backbone interact. energy: -0.202 local terms energy: -141.941156 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -425.027268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.027268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.760981 (E_RNA) where: Base-Base interactions energy: -297.100 where: short stacking energy: -126.434 Base-Backbone interact. energy: -1.755 local terms energy: -129.905241 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: 3.734 (S_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: -416.170716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.170716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.789211 (E_RNA) where: Base-Base interactions energy: -288.788 where: short stacking energy: -110.162 Base-Backbone interact. energy: -1.947 local terms energy: -130.055071 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -31.859 Dist. restrs. and SS energy: 4.618 (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: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -396.925081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.925081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.432457 (E_RNA) where: Base-Base interactions energy: -262.753 where: short stacking energy: -109.204 Base-Backbone interact. energy: -0.228 local terms energy: -137.451554 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -319.218983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.218983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.815906 (E_RNA) where: Base-Base interactions energy: -220.957 where: short stacking energy: -110.615 Base-Backbone interact. energy: -0.716 local terms energy: -99.143596 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -27.447 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -375.834318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.834318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.073569 (E_RNA) where: Base-Base interactions energy: -262.614 where: short stacking energy: -104.043 Base-Backbone interact. energy: -0.080 local terms energy: -117.379524 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -299.030717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.030717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.848847 (E_RNA) where: Base-Base interactions energy: -192.298 where: short stacking energy: -89.213 Base-Backbone interact. energy: -0.285 local terms energy: -107.265503 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -307.299925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.299925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.286696 (E_RNA) where: Base-Base interactions energy: -192.906 where: short stacking energy: -88.410 Base-Backbone interact. energy: -0.920 local terms energy: -115.460720 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -20.475 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: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -293.186033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.186033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.942574 (E_RNA) where: Base-Base interactions energy: -200.314 where: short stacking energy: -89.672 Base-Backbone interact. energy: -0.247 local terms energy: -95.381068 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -444.919424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.919424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.942377 (E_RNA) where: Base-Base interactions energy: -308.464 where: short stacking energy: -125.073 Base-Backbone interact. energy: -0.041 local terms energy: -139.437212 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 3.023 (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: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -425.994558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.994558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.455121 (E_RNA) where: Base-Base interactions energy: -290.187 where: short stacking energy: -111.245 Base-Backbone interact. energy: -0.458 local terms energy: -135.810284 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -416.381747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.381747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.303580 (E_RNA) where: Base-Base interactions energy: -292.248 where: short stacking energy: -116.333 Base-Backbone interact. energy: -0.386 local terms energy: -127.669786 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -406.377158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.377158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.781992 (E_RNA) where: Base-Base interactions energy: -271.422 where: short stacking energy: -108.115 Base-Backbone interact. energy: -0.909 local terms energy: -137.451633 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -29.650 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -391.101260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.101260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.483238 (E_RNA) where: Base-Base interactions energy: -263.897 where: short stacking energy: -102.633 Base-Backbone interact. energy: -0.242 local terms energy: -130.343293 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -31.655 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -338.322573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.322573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.968234 (E_RNA) where: Base-Base interactions energy: -231.464 where: short stacking energy: -110.337 Base-Backbone interact. energy: -0.327 local terms energy: -108.176875 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -373.026117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.026117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.197601 (E_RNA) where: Base-Base interactions energy: -265.462 where: short stacking energy: -113.082 Base-Backbone interact. energy: 0.028 local terms energy: -111.762895 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -29.661 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -336.582880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.582880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.354644 (E_RNA) where: Base-Base interactions energy: -226.644 where: short stacking energy: -96.342 Base-Backbone interact. energy: -0.543 local terms energy: -111.167937 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -294.528111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.528111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.067521 (E_RNA) where: Base-Base interactions energy: -201.957 where: short stacking energy: -81.492 Base-Backbone interact. energy: 2.012 local terms energy: -97.122614 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -293.425692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.425692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.805959 (E_RNA) where: Base-Base interactions energy: -181.912 where: short stacking energy: -79.874 Base-Backbone interact. energy: -0.467 local terms energy: -114.426439 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -444.304783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.304783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.395066 (E_RNA) where: Base-Base interactions energy: -302.814 where: short stacking energy: -129.078 Base-Backbone interact. energy: -1.741 local terms energy: -141.839446 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -423.137011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.137011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.347163 (E_RNA) where: Base-Base interactions energy: -291.387 where: short stacking energy: -129.815 Base-Backbone interact. energy: -0.129 local terms energy: -132.830673 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -35.991 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: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -403.258334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.258334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.846196 (E_RNA) where: Base-Base interactions energy: -271.821 where: short stacking energy: -122.933 Base-Backbone interact. energy: 0.560 local terms energy: -134.585574 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -34.365 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: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -412.164480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.164480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.394904 (E_RNA) where: Base-Base interactions energy: -274.359 where: short stacking energy: -117.099 Base-Backbone interact. energy: -1.615 local terms energy: -138.420640 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -391.527682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.527682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.065340 (E_RNA) where: Base-Base interactions energy: -268.302 where: short stacking energy: -108.571 Base-Backbone interact. energy: -0.500 local terms energy: -126.263330 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -385.416449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.416449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.188136 (E_RNA) where: Base-Base interactions energy: -266.526 where: short stacking energy: -112.664 Base-Backbone interact. energy: 2.050 local terms energy: -124.711955 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -28.237 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -345.813760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.813760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.010045 (E_RNA) where: Base-Base interactions energy: -225.942 where: short stacking energy: -96.419 Base-Backbone interact. energy: -0.508 local terms energy: -119.559761 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -30.627 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: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -335.079106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.079106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.712026 (E_RNA) where: Base-Base interactions energy: -215.170 where: short stacking energy: -109.697 Base-Backbone interact. energy: -0.019 local terms energy: -120.523236 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -29.485 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -319.900994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.900994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.240114 (E_RNA) where: Base-Base interactions energy: -222.234 where: short stacking energy: -94.295 Base-Backbone interact. energy: 4.081 local terms energy: -102.087313 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -15.054 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: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -313.910257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.910257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.877525 (E_RNA) where: Base-Base interactions energy: -209.228 where: short stacking energy: -82.969 Base-Backbone interact. energy: -1.241 local terms energy: -104.407775 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -29.136 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -445.667457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.667457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.662975 (E_RNA) where: Base-Base interactions energy: -303.892 where: short stacking energy: -124.165 Base-Backbone interact. energy: -0.692 local terms energy: -144.079230 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -419.941931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.941931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.272097 (E_RNA) where: Base-Base interactions energy: -293.569 where: short stacking energy: -117.352 Base-Backbone interact. energy: -0.457 local terms energy: -127.246074 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -36.919 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: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -419.439140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.439140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.721953 (E_RNA) where: Base-Base interactions energy: -287.391 where: short stacking energy: -124.824 Base-Backbone interact. energy: -0.025 local terms energy: -135.305170 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 3.283 (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: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -404.797907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.797907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.129392 (E_RNA) where: Base-Base interactions energy: -279.781 where: short stacking energy: -121.569 Base-Backbone interact. energy: 0.252 local terms energy: -125.599824 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -29.553 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: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -390.436842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.436842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.712432 (E_RNA) where: Base-Base interactions energy: -277.867 where: short stacking energy: -115.056 Base-Backbone interact. energy: -0.076 local terms energy: -115.770084 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -387.794650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.794650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.564267 (E_RNA) where: Base-Base interactions energy: -260.422 where: short stacking energy: -111.951 Base-Backbone interact. energy: -0.287 local terms energy: -130.854696 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -348.093886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.093886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.520790 (E_RNA) where: Base-Base interactions energy: -236.046 where: short stacking energy: -102.762 Base-Backbone interact. energy: -0.180 local terms energy: -112.294676 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -30.091 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: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -331.554539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.554539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.077489 (E_RNA) where: Base-Base interactions energy: -213.308 where: short stacking energy: -95.524 Base-Backbone interact. energy: -1.203 local terms energy: -117.565955 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -26.950 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: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -310.598244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.598244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.940934 (E_RNA) where: Base-Base interactions energy: -213.736 where: short stacking energy: -79.132 Base-Backbone interact. energy: -0.949 local terms energy: -99.255979 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -17.339 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -306.500122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.500122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.274805 (E_RNA) where: Base-Base interactions energy: -194.009 where: short stacking energy: -97.458 Base-Backbone interact. energy: -2.397 local terms energy: -115.869090 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -436.030994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.030994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.032628 (E_RNA) where: Base-Base interactions energy: -301.012 where: short stacking energy: -123.905 Base-Backbone interact. energy: -0.819 local terms energy: -135.201553 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -428.188897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.188897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.619390 (E_RNA) where: Base-Base interactions energy: -290.146 where: short stacking energy: -126.541 Base-Backbone interact. energy: -1.455 local terms energy: -140.018237 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. 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: -422.674128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.674128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.785935 (E_RNA) where: Base-Base interactions energy: -296.076 where: short stacking energy: -114.739 Base-Backbone interact. energy: -0.314 local terms energy: -127.395802 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -400.325581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.325581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.286508 (E_RNA) where: Base-Base interactions energy: -274.807 where: short stacking energy: -116.644 Base-Backbone interact. energy: -0.181 local terms energy: -129.297772 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -399.316589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.316589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.955122 (E_RNA) where: Base-Base interactions energy: -276.733 where: short stacking energy: -111.097 Base-Backbone interact. energy: -0.421 local terms energy: -122.801345 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -31.054 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -383.273062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.273062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.324141 (E_RNA) where: Base-Base interactions energy: -263.137 where: short stacking energy: -107.684 Base-Backbone interact. energy: -0.786 local terms energy: -122.401547 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -30.058 Dist. restrs. and SS energy: 3.051 (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: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -338.027142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.027142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.875685 (E_RNA) where: Base-Base interactions energy: -214.825 where: short stacking energy: -100.882 Base-Backbone interact. energy: 0.185 local terms energy: -125.235365 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -306.013641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.013641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.464474 (E_RNA) where: Base-Base interactions energy: -188.926 where: short stacking energy: -81.179 Base-Backbone interact. energy: -1.408 local terms energy: -117.130341 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -19.752 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: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -289.356988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.356988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.572014 (E_RNA) where: Base-Base interactions energy: -198.180 where: short stacking energy: -76.283 Base-Backbone interact. energy: 0.140 local terms energy: -100.532634 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -14.083 Dist. restrs. and SS energy: 9.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -316.715472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.715472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.656411 (E_RNA) where: Base-Base interactions energy: -215.135 where: short stacking energy: -100.415 Base-Backbone interact. energy: -0.381 local terms energy: -102.139905 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -21.243 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -438.844381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.844381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.848163 (E_RNA) where: Base-Base interactions energy: -297.392 where: short stacking energy: -127.212 Base-Backbone interact. energy: -0.441 local terms energy: -144.014620 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -33.399 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -445.890068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.890068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.703668 (E_RNA) where: Base-Base interactions energy: -310.670 where: short stacking energy: -122.152 Base-Backbone interact. energy: -1.199 local terms energy: -135.834383 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -402.998160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.998160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.943669 (E_RNA) where: Base-Base interactions energy: -275.277 where: short stacking energy: -119.972 Base-Backbone interact. energy: -0.987 local terms energy: -130.679597 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -401.164192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.164192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.753354 (E_RNA) where: Base-Base interactions energy: -265.456 where: short stacking energy: -111.108 Base-Backbone interact. energy: -1.215 local terms energy: -138.082636 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -383.149344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.149344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.709411 (E_RNA) where: Base-Base interactions energy: -270.334 where: short stacking energy: -113.923 Base-Backbone interact. energy: -0.263 local terms energy: -117.113041 where: bonds (distance) C4'-P energy: -8.692 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -393.949060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.949060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.896249 (E_RNA) where: Base-Base interactions energy: -266.408 where: short stacking energy: -108.325 Base-Backbone interact. energy: 0.889 local terms energy: -129.377538 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -337.007596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.007596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.521983 (E_RNA) where: Base-Base interactions energy: -220.510 where: short stacking energy: -107.162 Base-Backbone interact. energy: 0.907 local terms energy: -119.918263 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -24.917 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -322.835720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.835720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.213574 (E_RNA) where: Base-Base interactions energy: -222.177 where: short stacking energy: -99.330 Base-Backbone interact. energy: 0.997 local terms energy: -102.033974 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -26.603 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: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -320.867574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.867574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.293718 (E_RNA) where: Base-Base interactions energy: -214.131 where: short stacking energy: -98.031 Base-Backbone interact. energy: -0.188 local terms energy: -108.974609 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 2.426 (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: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -276.894416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.894416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.289006 (E_RNA) where: Base-Base interactions energy: -183.180 where: short stacking energy: -79.124 Base-Backbone interact. energy: 0.158 local terms energy: -96.266385 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -15.796 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -422.482716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.482716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.527870 (E_RNA) where: Base-Base interactions energy: -292.251 where: short stacking energy: -124.077 Base-Backbone interact. energy: -0.374 local terms energy: -132.902417 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -450.686136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.686136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.016794 (E_RNA) where: Base-Base interactions energy: -314.261 where: short stacking energy: -119.963 Base-Backbone interact. energy: -0.241 local terms energy: -137.514876 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -413.901411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.901411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.289908 (E_RNA) where: Base-Base interactions energy: -281.653 where: short stacking energy: -122.543 Base-Backbone interact. energy: 1.954 local terms energy: -136.590958 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -33.912 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -397.503255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.503255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.645713 (E_RNA) where: Base-Base interactions energy: -273.305 where: short stacking energy: -121.342 Base-Backbone interact. energy: -0.036 local terms energy: -127.304966 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -33.174 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: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -367.866086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.866086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.041544 (E_RNA) where: Base-Base interactions energy: -234.521 where: short stacking energy: -110.018 Base-Backbone interact. energy: -1.855 local terms energy: -131.664914 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -30.685 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: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -325.642663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.642663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.274942 (E_RNA) where: Base-Base interactions energy: -221.729 where: short stacking energy: -98.179 Base-Backbone interact. energy: -1.238 local terms energy: -103.307520 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -20.221 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -377.607003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.607003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.796011 (E_RNA) where: Base-Base interactions energy: -265.679 where: short stacking energy: -117.918 Base-Backbone interact. energy: -0.465 local terms energy: -112.652371 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -315.253735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.253735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.412427 (E_RNA) where: Base-Base interactions energy: -207.009 where: short stacking energy: -86.501 Base-Backbone interact. energy: -1.233 local terms energy: -109.171084 where: bonds (distance) C4'-P energy: -10.985 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -293.217714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.217714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.104393 (E_RNA) where: Base-Base interactions energy: -186.297 where: short stacking energy: -87.349 Base-Backbone interact. energy: -0.761 local terms energy: -107.046186 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -288.420064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.420064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.199752 (E_RNA) where: Base-Base interactions energy: -194.496 where: short stacking energy: -100.002 Base-Backbone interact. energy: -0.081 local terms energy: -94.623205 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -11.468 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -18.045 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -445.328535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.328535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.980374 (E_RNA) where: Base-Base interactions energy: -324.718 where: short stacking energy: -128.017 Base-Backbone interact. energy: -0.170 local terms energy: -121.091536 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -31.417 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -414.716314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.716314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.597042 (E_RNA) where: Base-Base interactions energy: -283.335 where: short stacking energy: -126.447 Base-Backbone interact. energy: -0.148 local terms energy: -135.114187 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -418.227749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.227749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.419842 (E_RNA) where: Base-Base interactions energy: -281.241 where: short stacking energy: -128.387 Base-Backbone interact. energy: -0.833 local terms energy: -140.345823 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -388.296379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.296379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.766058 (E_RNA) where: Base-Base interactions energy: -264.586 where: short stacking energy: -112.751 Base-Backbone interact. energy: -0.397 local terms energy: -126.783561 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -32.083 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -366.529725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.529725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.886179 (E_RNA) where: Base-Base interactions energy: -231.142 where: short stacking energy: -103.208 Base-Backbone interact. energy: -0.103 local terms energy: -135.640981 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -331.585089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.585089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.471409 (E_RNA) where: Base-Base interactions energy: -213.325 where: short stacking energy: -94.131 Base-Backbone interact. energy: -3.094 local terms energy: -120.052788 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -27.327 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -330.100793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.100793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.853852 (E_RNA) where: Base-Base interactions energy: -213.238 where: short stacking energy: -95.100 Base-Backbone interact. energy: -1.276 local terms energy: -116.339714 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -26.387 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -333.236635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.236635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.432506 (E_RNA) where: Base-Base interactions energy: -228.202 where: short stacking energy: -95.212 Base-Backbone interact. energy: -0.388 local terms energy: -104.842480 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -29.081 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: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -299.518547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.518547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.631213 (E_RNA) where: Base-Base interactions energy: -185.183 where: short stacking energy: -85.605 Base-Backbone interact. energy: -0.098 local terms energy: -115.349967 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -302.202927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.202927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.539485 (E_RNA) where: Base-Base interactions energy: -217.714 where: short stacking energy: -87.334 Base-Backbone interact. energy: 4.907 local terms energy: -91.732553 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -10.790 Dist. restrs. and SS energy: 2.337 (S_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: 459 Temperature: 0.900000 Total energy: -441.608035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.608035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.537440 (E_RNA) where: Base-Base interactions energy: -311.179 where: short stacking energy: -115.258 Base-Backbone interact. energy: -0.640 local terms energy: -130.718328 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -422.845232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.845232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.179167 (E_RNA) where: Base-Base interactions energy: -283.205 where: short stacking energy: -119.928 Base-Backbone interact. energy: -1.132 local terms energy: -141.841926 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -408.362103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.362103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.971037 (E_RNA) where: Base-Base interactions energy: -281.849 where: short stacking energy: -127.480 Base-Backbone interact. energy: -0.007 local terms energy: -129.115078 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -403.630576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.630576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.255529 (E_RNA) where: Base-Base interactions energy: -276.346 where: short stacking energy: -123.651 Base-Backbone interact. energy: -0.313 local terms energy: -129.596284 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -28.646 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -356.855073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.855073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.217826 (E_RNA) where: Base-Base interactions energy: -238.330 where: short stacking energy: -101.704 Base-Backbone interact. energy: -1.525 local terms energy: -117.362685 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -19.350 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: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -337.356251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.356251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.693097 (E_RNA) where: Base-Base interactions energy: -211.445 where: short stacking energy: -95.079 Base-Backbone interact. energy: -0.149 local terms energy: -128.098719 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -26.242 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -326.876460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.876460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.071651 (E_RNA) where: Base-Base interactions energy: -208.723 where: short stacking energy: -89.127 Base-Backbone interact. energy: -1.445 local terms energy: -117.903839 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -22.091 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -330.519149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.519149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.838380 (E_RNA) where: Base-Base interactions energy: -215.152 where: short stacking energy: -97.815 Base-Backbone interact. energy: 0.141 local terms energy: -115.827338 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -22.174 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: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -338.825974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.825974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.014784 (E_RNA) where: Base-Base interactions energy: -224.042 where: short stacking energy: -95.256 Base-Backbone interact. energy: -1.161 local terms energy: -113.812089 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -26.134 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: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -291.310534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.310534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.423176 (E_RNA) where: Base-Base interactions energy: -197.015 where: short stacking energy: -87.310 Base-Backbone interact. energy: 0.833 local terms energy: -96.241886 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -449.914378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.914378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.143797 (E_RNA) where: Base-Base interactions energy: -315.649 where: short stacking energy: -129.922 Base-Backbone interact. energy: -0.608 local terms energy: -134.886516 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -423.887377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.887377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.023054 (E_RNA) where: Base-Base interactions energy: -282.097 where: short stacking energy: -125.020 Base-Backbone interact. energy: -1.490 local terms energy: -143.435879 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -411.692128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.692128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.107947 (E_RNA) where: Base-Base interactions energy: -282.523 where: short stacking energy: -123.516 Base-Backbone interact. energy: -1.629 local terms energy: -131.955752 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -397.514036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.514036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.055989 (E_RNA) where: Base-Base interactions energy: -271.952 where: short stacking energy: -117.843 Base-Backbone interact. energy: -1.267 local terms energy: -127.837095 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -358.252351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.252351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.889697 (E_RNA) where: Base-Base interactions energy: -235.236 where: short stacking energy: -107.469 Base-Backbone interact. energy: -0.406 local terms energy: -123.247348 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -30.201 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: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -345.061893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.061893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.306549 (E_RNA) where: Base-Base interactions energy: -239.727 where: short stacking energy: -102.595 Base-Backbone interact. energy: -0.182 local terms energy: -109.398405 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -341.521175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.521175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.127081 (E_RNA) where: Base-Base interactions energy: -227.185 where: short stacking energy: -99.377 Base-Backbone interact. energy: -0.776 local terms energy: -114.166321 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -26.266 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: 460 Temperature: 1.250000 Total energy: -326.806124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.806124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.500855 (E_RNA) where: Base-Base interactions energy: -210.726 where: short stacking energy: -97.617 Base-Backbone interact. energy: -0.022 local terms energy: -116.753362 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -28.745 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: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -309.430363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.430363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.886501 (E_RNA) where: Base-Base interactions energy: -199.436 where: short stacking energy: -94.409 Base-Backbone interact. energy: -0.540 local terms energy: -110.911096 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -29.530 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: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -324.079075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.079075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.333728 (E_RNA) where: Base-Base interactions energy: -217.050 where: short stacking energy: -89.275 Base-Backbone interact. energy: -0.343 local terms energy: -106.940877 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -30.733 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: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -441.919332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.919332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.732434 (E_RNA) where: Base-Base interactions energy: -309.922 where: short stacking energy: -128.035 Base-Backbone interact. energy: 3.376 local terms energy: -136.186428 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -38.004 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: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -425.506589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.506589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.725709 (E_RNA) where: Base-Base interactions energy: -293.722 where: short stacking energy: -129.392 Base-Backbone interact. energy: -0.813 local terms energy: -134.190169 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -409.258737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.258737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.878031 (E_RNA) where: Base-Base interactions energy: -276.105 where: short stacking energy: -114.945 Base-Backbone interact. energy: -0.069 local terms energy: -136.704405 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -396.723540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.723540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.343247 (E_RNA) where: Base-Base interactions energy: -268.607 where: short stacking energy: -105.807 Base-Backbone interact. energy: -1.395 local terms energy: -130.342040 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -365.907863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.907863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.090708 (E_RNA) where: Base-Base interactions energy: -241.846 where: short stacking energy: -108.787 Base-Backbone interact. energy: -0.519 local terms energy: -123.725506 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -35.468 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: 461 Temperature: 1.150000 Total energy: -377.298500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.298500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.431199 (E_RNA) where: Base-Base interactions energy: -255.784 where: short stacking energy: -119.137 Base-Backbone interact. energy: -0.543 local terms energy: -124.104529 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 3.133 (S_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: 461 Temperature: 1.200000 Total energy: -328.963980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.963980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.041629 (E_RNA) where: Base-Base interactions energy: -217.289 where: short stacking energy: -89.217 Base-Backbone interact. energy: -0.472 local terms energy: -113.280216 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -19.660 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -338.806837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.806837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.416082 (E_RNA) where: Base-Base interactions energy: -219.647 where: short stacking energy: -104.362 Base-Backbone interact. energy: -0.253 local terms energy: -119.516524 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -35.130 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: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -305.076449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.076449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.472536 (E_RNA) where: Base-Base interactions energy: -209.727 where: short stacking energy: -98.455 Base-Backbone interact. energy: -0.573 local terms energy: -96.172638 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -5.689 tors. eta vs tors. theta energy: -28.758 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -304.050022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.050022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.056412 (E_RNA) where: Base-Base interactions energy: -197.344 where: short stacking energy: -79.962 Base-Backbone interact. energy: -0.669 local terms energy: -107.043428 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -435.105123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.105123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.154825 (E_RNA) where: Base-Base interactions energy: -299.405 where: short stacking energy: -115.832 Base-Backbone interact. energy: -0.421 local terms energy: -137.328927 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -415.955742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.955742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.518621 (E_RNA) where: Base-Base interactions energy: -285.005 where: short stacking energy: -130.097 Base-Backbone interact. energy: -0.010 local terms energy: -134.503557 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -407.766639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.766639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.896907 (E_RNA) where: Base-Base interactions energy: -274.874 where: short stacking energy: -119.258 Base-Backbone interact. energy: -0.953 local terms energy: -135.069787 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 3.130 (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: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -400.615273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.615273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.991408 (E_RNA) where: Base-Base interactions energy: -275.979 where: short stacking energy: -114.646 Base-Backbone interact. energy: -0.910 local terms energy: -127.102856 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -29.785 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -396.740419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.740419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.130698 (E_RNA) where: Base-Base interactions energy: -271.470 where: short stacking energy: -110.625 Base-Backbone interact. energy: 0.914 local terms energy: -129.575290 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -29.163 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -337.330334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.330334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.624877 (E_RNA) where: Base-Base interactions energy: -213.131 where: short stacking energy: -93.209 Base-Backbone interact. energy: -0.199 local terms energy: -124.294932 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -27.062 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: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -353.081453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.081453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.549694 (E_RNA) where: Base-Base interactions energy: -232.580 where: short stacking energy: -106.820 Base-Backbone interact. energy: -0.946 local terms energy: -120.022865 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -28.606 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -334.122859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.122859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.434492 (E_RNA) where: Base-Base interactions energy: -226.205 where: short stacking energy: -90.337 Base-Backbone interact. energy: -0.947 local terms energy: -108.282445 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -24.584 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -328.930355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.930355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.561893 (E_RNA) where: Base-Base interactions energy: -215.076 where: short stacking energy: -91.880 Base-Backbone interact. energy: 0.607 local terms energy: -115.093717 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -25.540 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -291.445870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.445870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.421001 (E_RNA) where: Base-Base interactions energy: -193.503 where: short stacking energy: -88.703 Base-Backbone interact. energy: -0.677 local terms energy: -101.240938 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -23.603 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -441.408394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.408394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.526229 (E_RNA) where: Base-Base interactions energy: -311.955 where: short stacking energy: -122.187 Base-Backbone interact. energy: -0.626 local terms energy: -129.945349 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -30.493 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -424.781784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.781784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.234111 (E_RNA) where: Base-Base interactions energy: -288.235 where: short stacking energy: -120.892 Base-Backbone interact. energy: -1.026 local terms energy: -138.973381 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -30.906 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -415.441758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.441758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.032211 (E_RNA) where: Base-Base interactions energy: -279.113 where: short stacking energy: -125.941 Base-Backbone interact. energy: -2.077 local terms energy: -136.842162 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -414.316843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.316843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.558886 (E_RNA) where: Base-Base interactions energy: -288.805 where: short stacking energy: -128.079 Base-Backbone interact. energy: 0.602 local terms energy: -129.355642 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -30.939 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -407.794088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.794088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.426846 (E_RNA) where: Base-Base interactions energy: -291.119 where: short stacking energy: -131.739 Base-Backbone interact. energy: -1.171 local terms energy: -119.136672 where: bonds (distance) C4'-P energy: -10.915 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -374.724940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.724940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.915705 (E_RNA) where: Base-Base interactions energy: -249.255 where: short stacking energy: -117.748 Base-Backbone interact. energy: -2.483 local terms energy: -123.177609 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -33.638 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: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -345.289933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.289933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.264443 (E_RNA) where: Base-Base interactions energy: -236.690 where: short stacking energy: -94.094 Base-Backbone interact. energy: -0.292 local terms energy: -110.282435 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -26.335 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: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -331.363343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.363343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.540344 (E_RNA) where: Base-Base interactions energy: -227.107 where: short stacking energy: -97.905 Base-Backbone interact. energy: -0.164 local terms energy: -105.269146 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -27.209 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -323.623906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.623906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.078625 (E_RNA) where: Base-Base interactions energy: -215.630 where: short stacking energy: -84.907 Base-Backbone interact. energy: -0.181 local terms energy: -108.268475 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -17.729 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -297.801526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.801526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.891365 (E_RNA) where: Base-Base interactions energy: -191.698 where: short stacking energy: -88.873 Base-Backbone interact. energy: -0.769 local terms energy: -106.424112 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -25.009 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -421.867022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.867022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.903671 (E_RNA) where: Base-Base interactions energy: -286.369 where: short stacking energy: -133.963 Base-Backbone interact. energy: 0.933 local terms energy: -139.468043 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -424.282751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.282751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.085244 (E_RNA) where: Base-Base interactions energy: -285.569 where: short stacking energy: -109.547 Base-Backbone interact. energy: -1.858 local terms energy: -137.658318 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -418.271155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.271155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.387272 (E_RNA) where: Base-Base interactions energy: -280.449 where: short stacking energy: -122.836 Base-Backbone interact. energy: -0.221 local terms energy: -141.716812 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -394.603163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.603163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.189033 (E_RNA) where: Base-Base interactions energy: -268.173 where: short stacking energy: -123.463 Base-Backbone interact. energy: 0.237 local terms energy: -130.252880 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -395.515971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.515971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.458265 (E_RNA) where: Base-Base interactions energy: -275.841 where: short stacking energy: -122.431 Base-Backbone interact. energy: -0.481 local terms energy: -122.136178 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -357.275448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.275448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.051127 (E_RNA) where: Base-Base interactions energy: -229.627 where: short stacking energy: -107.614 Base-Backbone interact. energy: -0.202 local terms energy: -128.221740 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -30.975 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: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -341.406855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.406855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.944987 (E_RNA) where: Base-Base interactions energy: -231.907 where: short stacking energy: -112.525 Base-Backbone interact. energy: -0.140 local terms energy: -109.898482 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -28.591 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: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -336.788905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.788905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.286701 (E_RNA) where: Base-Base interactions energy: -226.432 where: short stacking energy: -98.702 Base-Backbone interact. energy: 0.823 local terms energy: -111.677663 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -327.359905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.359905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.996303 (E_RNA) where: Base-Base interactions energy: -214.046 where: short stacking energy: -87.194 Base-Backbone interact. energy: -1.464 local terms energy: -112.485736 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -25.721 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -291.407541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.407541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.997343 (E_RNA) where: Base-Base interactions energy: -183.174 where: short stacking energy: -79.779 Base-Backbone interact. energy: -0.710 local terms energy: -111.113304 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -6.716 tors. eta vs tors. theta energy: -27.529 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -424.641452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.641452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.007188 (E_RNA) where: Base-Base interactions energy: -287.987 where: short stacking energy: -125.946 Base-Backbone interact. energy: -0.537 local terms energy: -138.483252 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -421.467440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.467440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.420848 (E_RNA) where: Base-Base interactions energy: -291.217 where: short stacking energy: -129.216 Base-Backbone interact. energy: -0.592 local terms energy: -132.611595 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -433.417620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.417620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.322505 (E_RNA) where: Base-Base interactions energy: -298.001 where: short stacking energy: -118.410 Base-Backbone interact. energy: -0.786 local terms energy: -136.535100 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -412.505473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.505473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.076324 (E_RNA) where: Base-Base interactions energy: -274.393 where: short stacking energy: -120.182 Base-Backbone interact. energy: 0.585 local terms energy: -139.268319 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -36.162 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: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -408.825653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.825653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.538160 (E_RNA) where: Base-Base interactions energy: -273.095 where: short stacking energy: -125.169 Base-Backbone interact. energy: -0.233 local terms energy: -139.209650 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -363.770168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.770168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.809812 (E_RNA) where: Base-Base interactions energy: -241.159 where: short stacking energy: -109.734 Base-Backbone interact. energy: -1.073 local terms energy: -121.577983 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -33.793 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: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -327.871582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.871582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.641105 (E_RNA) where: Base-Base interactions energy: -220.384 where: short stacking energy: -90.376 Base-Backbone interact. energy: -0.410 local terms energy: -112.846763 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -310.589883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.589883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.990011 (E_RNA) where: Base-Base interactions energy: -199.751 where: short stacking energy: -96.990 Base-Backbone interact. energy: -1.265 local terms energy: -112.973382 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -335.369253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.369253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.999501 (E_RNA) where: Base-Base interactions energy: -225.606 where: short stacking energy: -95.029 Base-Backbone interact. energy: 1.531 local terms energy: -111.924207 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -31.176 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: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -270.471357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.471357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.851558 (E_RNA) where: Base-Base interactions energy: -182.713 where: short stacking energy: -69.505 Base-Backbone interact. energy: -1.077 local terms energy: -90.061435 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -16.922 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -424.191438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.191438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.172710 (E_RNA) where: Base-Base interactions energy: -292.322 where: short stacking energy: -128.609 Base-Backbone interact. energy: -0.382 local terms energy: -135.469096 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -420.428819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.428819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.303301 (E_RNA) where: Base-Base interactions energy: -284.974 where: short stacking energy: -123.635 Base-Backbone interact. energy: -0.365 local terms energy: -137.964198 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -31.986 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -412.253057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.253057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.158723 (E_RNA) where: Base-Base interactions energy: -296.653 where: short stacking energy: -108.058 Base-Backbone interact. energy: -1.030 local terms energy: -115.475549 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -29.632 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: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -407.756146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.756146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.010001 (E_RNA) where: Base-Base interactions energy: -285.167 where: short stacking energy: -123.174 Base-Backbone interact. energy: -0.644 local terms energy: -122.198303 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -29.731 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: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -387.395960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.395960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.934990 (E_RNA) where: Base-Base interactions energy: -265.929 where: short stacking energy: -105.686 Base-Backbone interact. energy: -0.278 local terms energy: -121.727113 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -34.766 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: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -343.477204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.477204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.706809 (E_RNA) where: Base-Base interactions energy: -226.416 where: short stacking energy: -94.767 Base-Backbone interact. energy: -1.734 local terms energy: -115.556205 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -25.710 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: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -320.453859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.453859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.990580 (E_RNA) where: Base-Base interactions energy: -206.942 where: short stacking energy: -82.732 Base-Backbone interact. energy: -0.290 local terms energy: -114.758975 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -27.507 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: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -323.369134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.369134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.263584 (E_RNA) where: Base-Base interactions energy: -213.722 where: short stacking energy: -100.809 Base-Backbone interact. energy: -0.015 local terms energy: -114.526269 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -27.447 Dist. restrs. and SS energy: 4.894 (S_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: 466 Temperature: 1.300000 Total energy: -336.898093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.898093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.146552 (E_RNA) where: Base-Base interactions energy: -210.833 where: short stacking energy: -101.344 Base-Backbone interact. energy: -0.717 local terms energy: -126.595710 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -265.327466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.327466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.748405 (E_RNA) where: Base-Base interactions energy: -185.632 where: short stacking energy: -80.921 Base-Backbone interact. energy: -1.119 local terms energy: -84.997674 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -12.982 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -439.733250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.733250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.109207 (E_RNA) where: Base-Base interactions energy: -296.914 where: short stacking energy: -123.829 Base-Backbone interact. energy: -2.236 local terms energy: -143.959227 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -428.089681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.089681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.086363 (E_RNA) where: Base-Base interactions energy: -290.973 where: short stacking energy: -118.510 Base-Backbone interact. energy: -0.351 local terms energy: -137.762354 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -32.100 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -430.671500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.671500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.019483 (E_RNA) where: Base-Base interactions energy: -300.554 where: short stacking energy: -122.744 Base-Backbone interact. energy: -0.814 local terms energy: -132.651865 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -406.824875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.824875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.758722 (E_RNA) where: Base-Base interactions energy: -276.783 where: short stacking energy: -118.633 Base-Backbone interact. energy: -0.028 local terms energy: -132.947831 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -394.081831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.081831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.225420 (E_RNA) where: Base-Base interactions energy: -273.809 where: short stacking energy: -123.276 Base-Backbone interact. energy: 1.482 local terms energy: -124.898094 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -340.228344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.228344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.930425 (E_RNA) where: Base-Base interactions energy: -229.910 where: short stacking energy: -98.410 Base-Backbone interact. energy: -1.368 local terms energy: -110.651852 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -321.552282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.552282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.958634 (E_RNA) where: Base-Base interactions energy: -208.018 where: short stacking energy: -93.861 Base-Backbone interact. energy: -0.760 local terms energy: -114.180914 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -20.894 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -324.747027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.747027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.943710 (E_RNA) where: Base-Base interactions energy: -218.968 where: short stacking energy: -101.036 Base-Backbone interact. energy: -1.065 local terms energy: -106.910703 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -306.879999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.879999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.156506 (E_RNA) where: Base-Base interactions energy: -201.851 where: short stacking energy: -87.865 Base-Backbone interact. energy: -0.844 local terms energy: -105.461338 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -23.014 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -285.032482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.032482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.155596 (E_RNA) where: Base-Base interactions energy: -179.909 where: short stacking energy: -77.320 Base-Backbone interact. energy: -0.361 local terms energy: -106.885435 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -14.001 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -435.468643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.468643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.682321 (E_RNA) where: Base-Base interactions energy: -292.575 where: short stacking energy: -126.037 Base-Backbone interact. energy: -0.655 local terms energy: -143.451986 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -421.147250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.147250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.230566 (E_RNA) where: Base-Base interactions energy: -285.568 where: short stacking energy: -123.739 Base-Backbone interact. energy: -0.196 local terms energy: -138.466073 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -30.734 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -420.609018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.609018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.143818 (E_RNA) where: Base-Base interactions energy: -276.122 where: short stacking energy: -128.803 Base-Backbone interact. energy: -0.278 local terms energy: -147.743887 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -399.166915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.166915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.293584 (E_RNA) where: Base-Base interactions energy: -278.040 where: short stacking energy: -128.793 Base-Backbone interact. energy: 0.178 local terms energy: -125.431467 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -392.877916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.877916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.468339 (E_RNA) where: Base-Base interactions energy: -274.640 where: short stacking energy: -105.859 Base-Backbone interact. energy: -0.624 local terms energy: -121.203957 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -355.960169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.960169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.675633 (E_RNA) where: Base-Base interactions energy: -237.235 where: short stacking energy: -99.490 Base-Backbone interact. energy: -0.178 local terms energy: -119.262945 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -22.810 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: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -341.524540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.524540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.113113 (E_RNA) where: Base-Base interactions energy: -224.368 where: short stacking energy: -106.817 Base-Backbone interact. energy: -0.290 local terms energy: -119.455220 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -308.908108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.908108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.711562 (E_RNA) where: Base-Base interactions energy: -204.137 where: short stacking energy: -88.379 Base-Backbone interact. energy: -0.029 local terms energy: -106.545469 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -298.697491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.697491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.991369 (E_RNA) where: Base-Base interactions energy: -199.152 where: short stacking energy: -96.297 Base-Backbone interact. energy: -0.838 local terms energy: -104.000966 where: bonds (distance) C4'-P energy: -9.218 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -29.878 Dist. restrs. and SS energy: 5.294 (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: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -289.540530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.540530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.058316 (E_RNA) where: Base-Base interactions energy: -180.237 where: short stacking energy: -81.628 Base-Backbone interact. energy: -0.297 local terms energy: -110.523894 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -20.465 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -439.219459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.219459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.989834 (E_RNA) where: Base-Base interactions energy: -302.754 where: short stacking energy: -119.295 Base-Backbone interact. energy: -1.703 local terms energy: -135.533678 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -32.652 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -409.462265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.462265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.081750 (E_RNA) where: Base-Base interactions energy: -283.347 where: short stacking energy: -125.806 Base-Backbone interact. energy: -0.616 local terms energy: -128.118399 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -418.386077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.386077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.891192 (E_RNA) where: Base-Base interactions energy: -285.039 where: short stacking energy: -128.463 Base-Backbone interact. energy: -0.543 local terms energy: -136.309213 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -407.546625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.546625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.169864 (E_RNA) where: Base-Base interactions energy: -278.909 where: short stacking energy: -115.988 Base-Backbone interact. energy: -0.549 local terms energy: -131.710978 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -395.866933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.866933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.385419 (E_RNA) where: Base-Base interactions energy: -282.545 where: short stacking energy: -124.258 Base-Backbone interact. energy: -0.379 local terms energy: -116.461184 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -339.998000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.998000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.809225 (E_RNA) where: Base-Base interactions energy: -225.099 where: short stacking energy: -104.829 Base-Backbone interact. energy: -0.555 local terms energy: -118.155894 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -27.459 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -330.805226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.805226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.702499 (E_RNA) where: Base-Base interactions energy: -214.820 where: short stacking energy: -98.607 Base-Backbone interact. energy: -0.086 local terms energy: -117.796188 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -26.381 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -312.235633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.235633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.341341 (E_RNA) where: Base-Base interactions energy: -202.221 where: short stacking energy: -89.101 Base-Backbone interact. energy: -0.341 local terms energy: -111.778987 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -308.387957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.387957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.633375 (E_RNA) where: Base-Base interactions energy: -196.937 where: short stacking energy: -97.368 Base-Backbone interact. energy: -0.104 local terms energy: -112.592734 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -298.370058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.370058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.903381 (E_RNA) where: Base-Base interactions energy: -191.865 where: short stacking energy: -77.718 Base-Backbone interact. energy: 0.148 local terms energy: -108.186720 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -17.266 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -425.379087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.379087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.363982 (E_RNA) where: Base-Base interactions energy: -294.681 where: short stacking energy: -124.361 Base-Backbone interact. energy: 1.098 local terms energy: -134.780266 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -443.452003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.452003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.510930 (E_RNA) where: Base-Base interactions energy: -306.006 where: short stacking energy: -122.810 Base-Backbone interact. energy: -0.978 local terms energy: -137.526886 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -419.039873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.039873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.572073 (E_RNA) where: Base-Base interactions energy: -289.269 where: short stacking energy: -123.564 Base-Backbone interact. energy: -0.614 local terms energy: -132.688521 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -401.881639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.881639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.597479 (E_RNA) where: Base-Base interactions energy: -270.950 where: short stacking energy: -120.390 Base-Backbone interact. energy: -1.914 local terms energy: -132.733618 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -385.286455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.286455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.468995 (E_RNA) where: Base-Base interactions energy: -264.672 where: short stacking energy: -109.009 Base-Backbone interact. energy: -0.366 local terms energy: -122.431638 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: 2.183 (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: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -348.623350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.623350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.004089 (E_RNA) where: Base-Base interactions energy: -223.214 where: short stacking energy: -107.357 Base-Backbone interact. energy: -0.648 local terms energy: -131.141249 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -341.835810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.835810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.735329 (E_RNA) where: Base-Base interactions energy: -216.676 where: short stacking energy: -97.935 Base-Backbone interact. energy: -1.268 local terms energy: -124.791134 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -27.019 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -324.076716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.076716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.088020 (E_RNA) where: Base-Base interactions energy: -211.031 where: short stacking energy: -92.474 Base-Backbone interact. energy: -0.381 local terms energy: -113.675897 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -23.719 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -302.221838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.221838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.367650 (E_RNA) where: Base-Base interactions energy: -187.173 where: short stacking energy: -87.214 Base-Backbone interact. energy: -0.543 local terms energy: -117.651557 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -26.364 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -313.622112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.622112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.787468 (E_RNA) where: Base-Base interactions energy: -207.725 where: short stacking energy: -92.626 Base-Backbone interact. energy: -0.178 local terms energy: -106.884913 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -31.287 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -440.550348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.550348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.909111 (E_RNA) where: Base-Base interactions energy: -298.058 where: short stacking energy: -126.247 Base-Backbone interact. energy: -0.092 local terms energy: -145.758878 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -426.830454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.830454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.300095 (E_RNA) where: Base-Base interactions energy: -286.283 where: short stacking energy: -124.842 Base-Backbone interact. energy: -0.284 local terms energy: -141.733103 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -406.756830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.756830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.462585 (E_RNA) where: Base-Base interactions energy: -269.825 where: short stacking energy: -113.718 Base-Backbone interact. energy: -1.484 local terms energy: -138.154446 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -399.319429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.319429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.053432 (E_RNA) where: Base-Base interactions energy: -275.266 where: short stacking energy: -115.780 Base-Backbone interact. energy: -0.688 local terms energy: -127.098980 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -30.869 Dist. restrs. and SS energy: 3.734 (S_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: 471 Temperature: 1.100000 Total energy: -401.815330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.815330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.372536 (E_RNA) where: Base-Base interactions energy: -279.397 where: short stacking energy: -113.617 Base-Backbone interact. energy: -2.092 local terms energy: -123.883622 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -34.113 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -347.623979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.623979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.956093 (E_RNA) where: Base-Base interactions energy: -222.543 where: short stacking energy: -105.952 Base-Backbone interact. energy: -0.798 local terms energy: -124.614541 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -32.063 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: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -339.278381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.278381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.316520 (E_RNA) where: Base-Base interactions energy: -224.682 where: short stacking energy: -97.156 Base-Backbone interact. energy: -0.304 local terms energy: -115.330262 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -28.100 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -331.304210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.304210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.957323 (E_RNA) where: Base-Base interactions energy: -222.480 where: short stacking energy: -95.564 Base-Backbone interact. energy: 1.051 local terms energy: -113.528340 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -298.533507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.533507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.924318 (E_RNA) where: Base-Base interactions energy: -199.104 where: short stacking energy: -85.061 Base-Backbone interact. energy: 4.751 local terms energy: -107.571438 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -22.680 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -293.269655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.269655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.968366 (E_RNA) where: Base-Base interactions energy: -196.790 where: short stacking energy: -82.009 Base-Backbone interact. energy: -0.943 local terms energy: -96.235057 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -21.856 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -442.485392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.485392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.704386 (E_RNA) where: Base-Base interactions energy: -297.753 where: short stacking energy: -121.980 Base-Backbone interact. energy: -0.323 local terms energy: -145.628164 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -413.039015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.039015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.499810 (E_RNA) where: Base-Base interactions energy: -278.557 where: short stacking energy: -123.304 Base-Backbone interact. energy: -1.276 local terms energy: -136.666722 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -410.416108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.416108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.466302 (E_RNA) where: Base-Base interactions energy: -283.857 where: short stacking energy: -122.286 Base-Backbone interact. energy: -1.993 local terms energy: -128.616904 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -408.722439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.722439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.152323 (E_RNA) where: Base-Base interactions energy: -278.060 where: short stacking energy: -127.955 Base-Backbone interact. energy: -0.969 local terms energy: -133.123403 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -400.532512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.532512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.861427 (E_RNA) where: Base-Base interactions energy: -263.029 where: short stacking energy: -105.086 Base-Backbone interact. energy: -1.417 local terms energy: -138.416029 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -369.738906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.738906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.963419 (E_RNA) where: Base-Base interactions energy: -244.200 where: short stacking energy: -118.647 Base-Backbone interact. energy: -1.151 local terms energy: -124.611785 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -31.099 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: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -339.080339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.080339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.526281 (E_RNA) where: Base-Base interactions energy: -218.825 where: short stacking energy: -104.888 Base-Backbone interact. energy: -0.719 local terms energy: -119.982010 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -27.332 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: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -313.951207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.951207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.207207 (E_RNA) where: Base-Base interactions energy: -205.018 where: short stacking energy: -98.802 Base-Backbone interact. energy: -0.153 local terms energy: -111.036165 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -26.169 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: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -304.681701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.681701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.610207 (E_RNA) where: Base-Base interactions energy: -202.317 where: short stacking energy: -91.284 Base-Backbone interact. energy: -0.427 local terms energy: -102.866309 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -6.504 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -293.160734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.160734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.363436 (E_RNA) where: Base-Base interactions energy: -193.958 where: short stacking energy: -93.155 Base-Backbone interact. energy: -0.240 local terms energy: -103.165047 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -21.259 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -451.996171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.996171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.949764 (E_RNA) where: Base-Base interactions energy: -312.703 where: short stacking energy: -131.438 Base-Backbone interact. energy: -1.079 local terms energy: -139.167436 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -412.896295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.896295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.116868 (E_RNA) where: Base-Base interactions energy: -286.752 where: short stacking energy: -130.959 Base-Backbone interact. energy: 0.353 local terms energy: -130.717557 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 4.221 (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: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -411.503627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.503627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.757142 (E_RNA) where: Base-Base interactions energy: -282.073 where: short stacking energy: -127.474 Base-Backbone interact. energy: -0.087 local terms energy: -132.596887 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 3.254 (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: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -396.212495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.212495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.635226 (E_RNA) where: Base-Base interactions energy: -270.220 where: short stacking energy: -120.250 Base-Backbone interact. energy: -0.054 local terms energy: -130.361348 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -30.747 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -390.513664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.513664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.510057 (E_RNA) where: Base-Base interactions energy: -272.864 where: short stacking energy: -110.730 Base-Backbone interact. energy: -0.137 local terms energy: -121.508473 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -30.450 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -351.872441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.872441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.239709 (E_RNA) where: Base-Base interactions energy: -240.798 where: short stacking energy: -110.764 Base-Backbone interact. energy: -0.542 local terms energy: -110.898858 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -28.068 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: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -347.042041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.042041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.177919 (E_RNA) where: Base-Base interactions energy: -226.906 where: short stacking energy: -109.854 Base-Backbone interact. energy: -0.095 local terms energy: -120.176544 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -37.648 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: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -336.852120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.852120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.957785 (E_RNA) where: Base-Base interactions energy: -222.531 where: short stacking energy: -98.646 Base-Backbone interact. energy: -0.369 local terms energy: -117.057742 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 3.106 (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: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -318.260434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.260434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.773646 (E_RNA) where: Base-Base interactions energy: -212.939 where: short stacking energy: -94.830 Base-Backbone interact. energy: -0.247 local terms energy: -105.587363 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -24.941 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: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -281.040205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.040205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.451627 (E_RNA) where: Base-Base interactions energy: -192.299 where: short stacking energy: -85.126 Base-Backbone interact. energy: -0.112 local terms energy: -89.040207 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -2.216 tors. eta vs tors. theta energy: -24.770 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: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -446.550038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.550038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.546098 (E_RNA) where: Base-Base interactions energy: -303.584 where: short stacking energy: -126.842 Base-Backbone interact. energy: -0.688 local terms energy: -143.273847 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -430.529274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.529274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.201584 (E_RNA) where: Base-Base interactions energy: -290.585 where: short stacking energy: -127.273 Base-Backbone interact. energy: -0.647 local terms energy: -142.969434 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -412.181066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.181066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.634796 (E_RNA) where: Base-Base interactions energy: -283.954 where: short stacking energy: -125.452 Base-Backbone interact. energy: -0.605 local terms energy: -131.075670 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -413.683812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.683812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.003129 (E_RNA) where: Base-Base interactions energy: -292.419 where: short stacking energy: -120.786 Base-Backbone interact. energy: -1.449 local terms energy: -123.135170 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -29.150 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -382.663082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.663082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.466927 (E_RNA) where: Base-Base interactions energy: -273.369 where: short stacking energy: -97.550 Base-Backbone interact. energy: -0.065 local terms energy: -110.033058 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -29.114 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: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -349.158163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.158163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.076232 (E_RNA) where: Base-Base interactions energy: -228.599 where: short stacking energy: -111.308 Base-Backbone interact. energy: -0.107 local terms energy: -121.370221 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -333.117589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.117589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.647322 (E_RNA) where: Base-Base interactions energy: -210.402 where: short stacking energy: -94.072 Base-Backbone interact. energy: -0.144 local terms energy: -124.101416 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -336.901368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.901368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.167771 (E_RNA) where: Base-Base interactions energy: -219.282 where: short stacking energy: -107.382 Base-Backbone interact. energy: -0.299 local terms energy: -117.586463 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -30.933 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: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -346.653227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.653227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.033389 (E_RNA) where: Base-Base interactions energy: -228.503 where: short stacking energy: -99.235 Base-Backbone interact. energy: 0.812 local terms energy: -119.341832 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -25.028 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: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -299.180304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.180304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.799041 (E_RNA) where: Base-Base interactions energy: -200.307 where: short stacking energy: -86.328 Base-Backbone interact. energy: 1.606 local terms energy: -101.098332 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -444.873178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.873178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.712927 (E_RNA) where: Base-Base interactions energy: -315.971 where: short stacking energy: -128.333 Base-Backbone interact. energy: -0.758 local terms energy: -128.983707 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -423.595614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.595614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.445864 (E_RNA) where: Base-Base interactions energy: -294.761 where: short stacking energy: -124.706 Base-Backbone interact. energy: -0.213 local terms energy: -132.472010 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -405.321852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.321852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.914549 (E_RNA) where: Base-Base interactions energy: -281.494 where: short stacking energy: -121.959 Base-Backbone interact. energy: -0.495 local terms energy: -126.925180 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -400.577597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.577597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.121202 (E_RNA) where: Base-Base interactions energy: -276.138 where: short stacking energy: -116.330 Base-Backbone interact. energy: -2.046 local terms energy: -125.936539 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -398.228507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.228507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.404308 (E_RNA) where: Base-Base interactions energy: -271.035 where: short stacking energy: -102.669 Base-Backbone interact. energy: 0.122 local terms energy: -128.491476 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -30.745 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -357.376591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.376591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.948805 (E_RNA) where: Base-Base interactions energy: -232.162 where: short stacking energy: -99.891 Base-Backbone interact. energy: -1.618 local terms energy: -125.169039 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -343.640822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.640822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.312750 (E_RNA) where: Base-Base interactions energy: -226.223 where: short stacking energy: -95.529 Base-Backbone interact. energy: -0.816 local terms energy: -117.273356 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -25.780 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -346.293636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.293636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.823604 (E_RNA) where: Base-Base interactions energy: -223.863 where: short stacking energy: -109.866 Base-Backbone interact. energy: -0.079 local terms energy: -122.882070 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -29.058 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -317.919973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.919973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.362256 (E_RNA) where: Base-Base interactions energy: -203.344 where: short stacking energy: -98.686 Base-Backbone interact. energy: -0.237 local terms energy: -114.781409 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -293.543157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.543157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.670382 (E_RNA) where: Base-Base interactions energy: -192.442 where: short stacking energy: -70.915 Base-Backbone interact. energy: -1.134 local terms energy: -105.094392 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -20.806 Dist. restrs. and SS energy: 5.127 (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: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -424.558632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.558632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.534572 (E_RNA) where: Base-Base interactions energy: -291.248 where: short stacking energy: -136.748 Base-Backbone interact. energy: -0.346 local terms energy: -135.940543 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -437.570593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.570593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.380246 (E_RNA) where: Base-Base interactions energy: -304.227 where: short stacking energy: -126.364 Base-Backbone interact. energy: -1.530 local terms energy: -132.623623 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -33.167 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: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -414.950395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.950395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.402187 (E_RNA) where: Base-Base interactions energy: -275.210 where: short stacking energy: -117.512 Base-Backbone interact. energy: -0.016 local terms energy: -143.175496 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -394.704418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.704418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.446788 (E_RNA) where: Base-Base interactions energy: -270.138 where: short stacking energy: -115.874 Base-Backbone interact. energy: -0.179 local terms energy: -128.130097 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -391.795446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.795446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.639695 (E_RNA) where: Base-Base interactions energy: -262.084 where: short stacking energy: -118.954 Base-Backbone interact. energy: -0.576 local terms energy: -132.979829 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -341.366345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.366345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.553440 (E_RNA) where: Base-Base interactions energy: -238.258 where: short stacking energy: -103.120 Base-Backbone interact. energy: 4.881 local terms energy: -108.176714 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -22.720 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: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -330.128675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.128675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.573706 (E_RNA) where: Base-Base interactions energy: -211.450 where: short stacking energy: -98.245 Base-Backbone interact. energy: -0.478 local terms energy: -118.645787 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -26.349 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: 476 Temperature: 1.250000 Total energy: -313.668613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.668613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.308897 (E_RNA) where: Base-Base interactions energy: -209.280 where: short stacking energy: -91.695 Base-Backbone interact. energy: -0.187 local terms energy: -104.842078 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -24.102 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: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -296.770202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.770202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.827375 (E_RNA) where: Base-Base interactions energy: -197.802 where: short stacking energy: -87.448 Base-Backbone interact. energy: 0.169 local terms energy: -102.194455 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -24.360 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -300.660999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.660999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.918876 (E_RNA) where: Base-Base interactions energy: -205.293 where: short stacking energy: -97.977 Base-Backbone interact. energy: -1.068 local terms energy: -98.558602 where: bonds (distance) C4'-P energy: -10.623 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -422.316510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.316510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.519195 (E_RNA) where: Base-Base interactions energy: -285.883 where: short stacking energy: -133.126 Base-Backbone interact. energy: 0.855 local terms energy: -139.491243 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -35.878 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: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -437.999132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.999132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.499562 (E_RNA) where: Base-Base interactions energy: -301.976 where: short stacking energy: -124.425 Base-Backbone interact. energy: -1.010 local terms energy: -135.513727 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -32.260 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: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -423.593496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.593496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.795047 (E_RNA) where: Base-Base interactions energy: -291.158 where: short stacking energy: -127.799 Base-Backbone interact. energy: -0.649 local terms energy: -135.988475 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -394.450846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.450846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.783666 (E_RNA) where: Base-Base interactions energy: -267.425 where: short stacking energy: -119.374 Base-Backbone interact. energy: -0.725 local terms energy: -130.633833 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -400.320678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.320678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.208307 (E_RNA) where: Base-Base interactions energy: -268.641 where: short stacking energy: -118.622 Base-Backbone interact. energy: -0.686 local terms energy: -133.882019 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -343.198107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.198107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.489039 (E_RNA) where: Base-Base interactions energy: -231.799 where: short stacking energy: -108.574 Base-Backbone interact. energy: 0.134 local terms energy: -111.824758 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -26.768 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: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -335.641900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.641900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.182486 (E_RNA) where: Base-Base interactions energy: -223.805 where: short stacking energy: -94.886 Base-Backbone interact. energy: -0.055 local terms energy: -112.322304 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -27.424 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: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -311.355450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.355450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.919796 (E_RNA) where: Base-Base interactions energy: -201.552 where: short stacking energy: -90.533 Base-Backbone interact. energy: -1.206 local terms energy: -109.161219 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -25.417 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: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -330.915701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.915701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.218055 (E_RNA) where: Base-Base interactions energy: -223.416 where: short stacking energy: -94.996 Base-Backbone interact. energy: -0.403 local terms energy: -109.399756 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -298.991059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.991059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.342220 (E_RNA) where: Base-Base interactions energy: -206.721 where: short stacking energy: -99.472 Base-Backbone interact. energy: -0.210 local terms energy: -93.411140 where: bonds (distance) C4'-P energy: -11.363 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -26.612 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: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -439.209036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.209036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.660086 (E_RNA) where: Base-Base interactions energy: -294.837 where: short stacking energy: -122.940 Base-Backbone interact. energy: -1.108 local terms energy: -143.714768 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -421.058373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.058373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.632994 (E_RNA) where: Base-Base interactions energy: -275.889 where: short stacking energy: -125.199 Base-Backbone interact. energy: -0.291 local terms energy: -148.452723 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -418.356509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.356509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.826236 (E_RNA) where: Base-Base interactions energy: -288.985 where: short stacking energy: -129.520 Base-Backbone interact. energy: -0.065 local terms energy: -132.775536 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -405.368636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.368636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.589762 (E_RNA) where: Base-Base interactions energy: -278.332 where: short stacking energy: -118.724 Base-Backbone interact. energy: -0.094 local terms energy: -131.162867 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 4.221 (S_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: 478 Temperature: 1.100000 Total energy: -360.087810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.087810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.552003 (E_RNA) where: Base-Base interactions energy: -230.050 where: short stacking energy: -111.818 Base-Backbone interact. energy: -0.852 local terms energy: -129.650791 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -29.582 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -404.539915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.539915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.651566 (E_RNA) where: Base-Base interactions energy: -282.209 where: short stacking energy: -116.274 Base-Backbone interact. energy: -0.079 local terms energy: -125.363640 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -341.345761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.345761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.034247 (E_RNA) where: Base-Base interactions energy: -222.298 where: short stacking energy: -107.586 Base-Backbone interact. energy: -0.302 local terms energy: -119.434273 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -27.438 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: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -331.221297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.221297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.503788 (E_RNA) where: Base-Base interactions energy: -215.977 where: short stacking energy: -94.542 Base-Backbone interact. energy: -0.320 local terms energy: -115.206176 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -25.487 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: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -309.124960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.124960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.830477 (E_RNA) where: Base-Base interactions energy: -202.851 where: short stacking energy: -87.039 Base-Backbone interact. energy: -0.989 local terms energy: -105.990225 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -317.286727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.286727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.605754 (E_RNA) where: Base-Base interactions energy: -208.083 where: short stacking energy: -89.013 Base-Backbone interact. energy: 1.367 local terms energy: -112.889964 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -441.021848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.021848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.090213 (E_RNA) where: Base-Base interactions energy: -301.304 where: short stacking energy: -121.019 Base-Backbone interact. energy: -0.431 local terms energy: -140.355606 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -38.352 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: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -423.456056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.456056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.857575 (E_RNA) where: Base-Base interactions energy: -289.694 where: short stacking energy: -129.673 Base-Backbone interact. energy: -3.257 local terms energy: -133.906345 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 3.402 (S_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: 479 Temperature: 1.000000 Total energy: -425.415973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.415973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.202613 (E_RNA) where: Base-Base interactions energy: -287.016 where: short stacking energy: -137.176 Base-Backbone interact. energy: -0.700 local terms energy: -140.486326 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -394.680733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.680733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.737064 (E_RNA) where: Base-Base interactions energy: -268.085 where: short stacking energy: -116.394 Base-Backbone interact. energy: -0.228 local terms energy: -129.423219 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -32.259 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -376.633882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.633882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.039591 (E_RNA) where: Base-Base interactions energy: -252.299 where: short stacking energy: -113.467 Base-Backbone interact. energy: -0.330 local terms energy: -124.410814 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -29.730 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: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -393.928159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.928159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.131765 (E_RNA) where: Base-Base interactions energy: -271.848 where: short stacking energy: -104.382 Base-Backbone interact. energy: -0.536 local terms energy: -122.747797 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -33.023 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -319.743783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.743783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.453477 (E_RNA) where: Base-Base interactions energy: -227.495 where: short stacking energy: -97.488 Base-Backbone interact. energy: -0.117 local terms energy: -92.841563 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -3.577 tors. eta vs tors. theta energy: -25.164 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -345.711551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.711551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.664683 (E_RNA) where: Base-Base interactions energy: -235.647 where: short stacking energy: -104.318 Base-Backbone interact. energy: -0.897 local terms energy: -110.120926 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -317.095415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.095415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.701899 (E_RNA) where: Base-Base interactions energy: -201.690 where: short stacking energy: -89.870 Base-Backbone interact. energy: -0.972 local terms energy: -115.039510 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -22.959 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -304.330914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.330914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.546811 (E_RNA) where: Base-Base interactions energy: -197.532 where: short stacking energy: -94.549 Base-Backbone interact. energy: -0.400 local terms energy: -108.615426 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -26.041 Dist. restrs. and SS energy: 2.216 (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: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -439.891108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.891108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.435038 (E_RNA) where: Base-Base interactions energy: -297.474 where: short stacking energy: -131.777 Base-Backbone interact. energy: -0.546 local terms energy: -143.415906 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -34.511 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: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -422.604338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.604338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.119642 (E_RNA) where: Base-Base interactions energy: -285.631 where: short stacking energy: -115.668 Base-Backbone interact. energy: -0.684 local terms energy: -139.804825 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -412.303253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.303253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.756994 (E_RNA) where: Base-Base interactions energy: -284.599 where: short stacking energy: -120.889 Base-Backbone interact. energy: -1.798 local terms energy: -129.359280 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -392.309995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.309995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.786062 (E_RNA) where: Base-Base interactions energy: -273.115 where: short stacking energy: -120.299 Base-Backbone interact. energy: -0.196 local terms energy: -122.475508 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -32.735 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -405.865664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.865664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.085754 (E_RNA) where: Base-Base interactions energy: -293.792 where: short stacking energy: -123.789 Base-Backbone interact. energy: 1.063 local terms energy: -114.357110 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -31.666 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -379.389160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.389160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.045085 (E_RNA) where: Base-Base interactions energy: -259.826 where: short stacking energy: -108.115 Base-Backbone interact. energy: -1.621 local terms energy: -118.598282 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -348.214960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.214960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.378381 (E_RNA) where: Base-Base interactions energy: -253.556 where: short stacking energy: -94.157 Base-Backbone interact. energy: 1.526 local terms energy: -97.348514 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -21.360 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -323.031711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.031711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.596798 (E_RNA) where: Base-Base interactions energy: -228.648 where: short stacking energy: -110.944 Base-Backbone interact. energy: -0.886 local terms energy: -94.063277 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -29.255 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: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -312.452621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.452621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.033416 (E_RNA) where: Base-Base interactions energy: -192.614 where: short stacking energy: -87.584 Base-Backbone interact. energy: -0.996 local terms energy: -120.423209 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -28.075 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -292.995464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.995464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.419650 (E_RNA) where: Base-Base interactions energy: -182.818 where: short stacking energy: -82.108 Base-Backbone interact. energy: 1.667 local terms energy: -114.268527 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -18.578 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -445.604870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.604870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.282711 (E_RNA) where: Base-Base interactions energy: -317.228 where: short stacking energy: -123.744 Base-Backbone interact. energy: -0.604 local terms energy: -128.450439 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -32.122 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: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -442.698821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.698821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.289269 (E_RNA) where: Base-Base interactions energy: -305.545 where: short stacking energy: -126.764 Base-Backbone interact. energy: 3.050 local terms energy: -142.794891 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -402.795326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.795326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.558093 (E_RNA) where: Base-Base interactions energy: -273.591 where: short stacking energy: -114.424 Base-Backbone interact. energy: -0.403 local terms energy: -131.564650 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -405.381948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.381948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.371797 (E_RNA) where: Base-Base interactions energy: -286.922 where: short stacking energy: -121.370 Base-Backbone interact. energy: -0.270 local terms energy: -120.180201 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -390.120810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.120810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.269579 (E_RNA) where: Base-Base interactions energy: -270.374 where: short stacking energy: -109.879 Base-Backbone interact. energy: -0.459 local terms energy: -120.437129 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -28.506 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -377.002578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.002578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.791175 (E_RNA) where: Base-Base interactions energy: -254.180 where: short stacking energy: -115.011 Base-Backbone interact. energy: -0.890 local terms energy: -124.721695 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -29.312 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -352.509613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.509613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.728195 (E_RNA) where: Base-Base interactions energy: -240.098 where: short stacking energy: -110.965 Base-Backbone interact. energy: -0.235 local terms energy: -113.394974 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -31.724 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -322.657479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.657479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.021848 (E_RNA) where: Base-Base interactions energy: -205.689 where: short stacking energy: -100.945 Base-Backbone interact. energy: -1.885 local terms energy: -116.447922 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -332.629525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.629525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.363438 (E_RNA) where: Base-Base interactions energy: -223.368 where: short stacking energy: -113.891 Base-Backbone interact. energy: -0.444 local terms energy: -111.552191 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. 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: -302.924591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.924591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.014636 (E_RNA) where: Base-Base interactions energy: -195.601 where: short stacking energy: -87.070 Base-Backbone interact. energy: -0.453 local terms energy: -110.960327 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -442.306024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.306024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.875382 (E_RNA) where: Base-Base interactions energy: -298.454 where: short stacking energy: -126.119 Base-Backbone interact. energy: 0.015 local terms energy: -147.436709 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -427.737401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.737401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.084179 (E_RNA) where: Base-Base interactions energy: -286.422 where: short stacking energy: -116.760 Base-Backbone interact. energy: -0.233 local terms energy: -143.429278 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -418.373371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.373371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.303711 (E_RNA) where: Base-Base interactions energy: -287.328 where: short stacking energy: -127.462 Base-Backbone interact. energy: -0.291 local terms energy: -133.685350 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 2.930 (S_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: 482 Temperature: 1.050000 Total energy: -412.993366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.993366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.368985 (E_RNA) where: Base-Base interactions energy: -292.858 where: short stacking energy: -116.647 Base-Backbone interact. energy: -1.535 local terms energy: -121.976410 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -29.895 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -391.144603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.144603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.753193 (E_RNA) where: Base-Base interactions energy: -266.717 where: short stacking energy: -118.209 Base-Backbone interact. energy: -0.211 local terms energy: -126.826090 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -394.627302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.627302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.797581 (E_RNA) where: Base-Base interactions energy: -262.935 where: short stacking energy: -118.735 Base-Backbone interact. energy: -0.235 local terms energy: -133.627468 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -32.147 Dist. restrs. and SS energy: 2.170 (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: 482 Temperature: 1.200000 Total energy: -325.690403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.690403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.049187 (E_RNA) where: Base-Base interactions energy: -210.087 where: short stacking energy: -85.028 Base-Backbone interact. energy: -2.352 local terms energy: -114.610110 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -339.583064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.583064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.900599 (E_RNA) where: Base-Base interactions energy: -216.310 where: short stacking energy: -89.293 Base-Backbone interact. energy: -0.883 local terms energy: -122.707562 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -26.687 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: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -326.381750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.381750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.219268 (E_RNA) where: Base-Base interactions energy: -204.080 where: short stacking energy: -86.621 Base-Backbone interact. energy: -0.846 local terms energy: -122.292930 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -28.088 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -330.753952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.753952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.407216 (E_RNA) where: Base-Base interactions energy: -221.804 where: short stacking energy: -107.365 Base-Backbone interact. energy: 0.067 local terms energy: -109.670338 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -453.361464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.361464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.447010 (E_RNA) where: Base-Base interactions energy: -319.303 where: short stacking energy: -132.504 Base-Backbone interact. energy: -1.268 local terms energy: -135.875818 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -424.561032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.561032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.039094 (E_RNA) where: Base-Base interactions energy: -291.714 where: short stacking energy: -132.486 Base-Backbone interact. energy: -1.630 local terms energy: -134.695349 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -407.798238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.798238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.991445 (E_RNA) where: Base-Base interactions energy: -279.021 where: short stacking energy: -116.389 Base-Backbone interact. energy: -0.070 local terms energy: -132.899648 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 4.193 (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: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -401.994768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.994768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.792590 (E_RNA) where: Base-Base interactions energy: -272.031 where: short stacking energy: -112.775 Base-Backbone interact. energy: -0.625 local terms energy: -133.136558 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -393.674653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.674653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.241895 (E_RNA) where: Base-Base interactions energy: -264.417 where: short stacking energy: -113.518 Base-Backbone interact. energy: 1.250 local terms energy: -131.075085 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -394.242381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.242381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.085983 (E_RNA) where: Base-Base interactions energy: -268.459 where: short stacking energy: -117.412 Base-Backbone interact. energy: -0.034 local terms energy: -128.593253 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -337.124782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.124782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.178401 (E_RNA) where: Base-Base interactions energy: -230.753 where: short stacking energy: -95.688 Base-Backbone interact. energy: -0.111 local terms energy: -107.314177 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -21.505 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -332.078542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.078542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.967522 (E_RNA) where: Base-Base interactions energy: -212.053 where: short stacking energy: -97.190 Base-Backbone interact. energy: -0.947 local terms energy: -119.968253 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -26.254 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -292.186126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.186126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.988519 (E_RNA) where: Base-Base interactions energy: -190.631 where: short stacking energy: -66.905 Base-Backbone interact. energy: 1.097 local terms energy: -105.455197 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -12.492 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -292.244346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.244346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.017108 (E_RNA) where: Base-Base interactions energy: -202.638 where: short stacking energy: -84.407 Base-Backbone interact. energy: -1.094 local terms energy: -90.285074 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -22.671 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -451.075677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.075677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.372600 (E_RNA) where: Base-Base interactions energy: -309.518 where: short stacking energy: -123.801 Base-Backbone interact. energy: -0.807 local terms energy: -143.047674 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -427.219819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.219819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.518177 (E_RNA) where: Base-Base interactions energy: -289.876 where: short stacking energy: -127.137 Base-Backbone interact. energy: 0.408 local terms energy: -141.049761 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -414.796565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.796565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.070695 (E_RNA) where: Base-Base interactions energy: -280.824 where: short stacking energy: -127.192 Base-Backbone interact. energy: -0.029 local terms energy: -137.217796 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -403.874180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.874180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.623800 (E_RNA) where: Base-Base interactions energy: -275.162 where: short stacking energy: -115.623 Base-Backbone interact. energy: -1.624 local terms energy: -129.837767 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -400.812369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.812369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.960091 (E_RNA) where: Base-Base interactions energy: -268.559 where: short stacking energy: -116.031 Base-Backbone interact. energy: -0.612 local terms energy: -134.789035 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -379.909562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.909562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.817791 (E_RNA) where: Base-Base interactions energy: -270.468 where: short stacking energy: -113.986 Base-Backbone interact. energy: -0.073 local terms energy: -111.276460 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -352.526786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.526786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.529043 (E_RNA) where: Base-Base interactions energy: -221.655 where: short stacking energy: -105.427 Base-Backbone interact. energy: 0.304 local terms energy: -133.178688 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -29.845 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: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -306.357312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.357312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.575065 (E_RNA) where: Base-Base interactions energy: -203.772 where: short stacking energy: -86.009 Base-Backbone interact. energy: 0.075 local terms energy: -103.877514 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -23.962 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: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -308.500611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.500611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.081202 (E_RNA) where: Base-Base interactions energy: -198.672 where: short stacking energy: -83.571 Base-Backbone interact. energy: 0.098 local terms energy: -110.507153 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -21.271 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -276.668861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.668861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.172150 (E_RNA) where: Base-Base interactions energy: -189.564 where: short stacking energy: -81.464 Base-Backbone interact. energy: -2.726 local terms energy: -85.883024 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -15.266 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: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -442.889150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.889150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.581243 (E_RNA) where: Base-Base interactions energy: -296.766 where: short stacking energy: -126.638 Base-Backbone interact. energy: -0.744 local terms energy: -149.071442 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -421.551526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.551526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.145008 (E_RNA) where: Base-Base interactions energy: -294.553 where: short stacking energy: -126.717 Base-Backbone interact. energy: -0.204 local terms energy: -130.388038 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -404.749770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.749770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.961481 (E_RNA) where: Base-Base interactions energy: -275.987 where: short stacking energy: -129.010 Base-Backbone interact. energy: -0.143 local terms energy: -132.831138 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -415.669110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.669110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.131486 (E_RNA) where: Base-Base interactions energy: -287.669 where: short stacking energy: -124.266 Base-Backbone interact. energy: -0.857 local terms energy: -130.605562 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -396.136910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.136910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.963242 (E_RNA) where: Base-Base interactions energy: -266.276 where: short stacking energy: -103.369 Base-Backbone interact. energy: -1.698 local terms energy: -128.989475 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -32.172 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -384.153865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.153865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.015617 (E_RNA) where: Base-Base interactions energy: -266.937 where: short stacking energy: -108.325 Base-Backbone interact. energy: 0.153 local terms energy: -120.231978 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -353.615652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.615652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.921487 (E_RNA) where: Base-Base interactions energy: -232.242 where: short stacking energy: -105.984 Base-Backbone interact. energy: -0.114 local terms energy: -122.565194 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -315.253178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.253178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.713774 (E_RNA) where: Base-Base interactions energy: -206.443 where: short stacking energy: -85.879 Base-Backbone interact. energy: -0.719 local terms energy: -111.551195 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -30.098 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -337.422118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.422118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.966983 (E_RNA) where: Base-Base interactions energy: -220.873 where: short stacking energy: -101.701 Base-Backbone interact. energy: -1.026 local terms energy: -116.068043 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -261.772201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.772201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.885863 (E_RNA) where: Base-Base interactions energy: -173.354 where: short stacking energy: -75.118 Base-Backbone interact. energy: -1.040 local terms energy: -93.492189 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -21.115 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -449.917720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.917720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.397361 (E_RNA) where: Base-Base interactions energy: -305.944 where: short stacking energy: -140.088 Base-Backbone interact. energy: -0.466 local terms energy: -146.987345 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -423.851834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.851834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.753862 (E_RNA) where: Base-Base interactions energy: -291.237 where: short stacking energy: -124.017 Base-Backbone interact. energy: -1.088 local terms energy: -135.429553 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -423.819319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.819319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.393080 (E_RNA) where: Base-Base interactions energy: -289.950 where: short stacking energy: -129.630 Base-Backbone interact. energy: -0.018 local terms energy: -137.424980 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -403.626649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.626649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.714777 (E_RNA) where: Base-Base interactions energy: -273.162 where: short stacking energy: -119.345 Base-Backbone interact. energy: -2.508 local terms energy: -132.044869 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -400.167421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.167421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.938949 (E_RNA) where: Base-Base interactions energy: -267.870 where: short stacking energy: -119.358 Base-Backbone interact. energy: 0.401 local terms energy: -135.469953 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -386.848132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.848132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.334417 (E_RNA) where: Base-Base interactions energy: -262.240 where: short stacking energy: -108.831 Base-Backbone interact. energy: -1.242 local terms energy: -124.852443 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -30.357 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -344.409318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.409318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.436661 (E_RNA) where: Base-Base interactions energy: -228.217 where: short stacking energy: -104.527 Base-Backbone interact. energy: -0.296 local terms energy: -115.923009 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -23.279 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: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -313.098461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.098461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.614496 (E_RNA) where: Base-Base interactions energy: -202.518 where: short stacking energy: -99.189 Base-Backbone interact. energy: -0.434 local terms energy: -117.663200 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 7.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -309.319073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.319073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.156316 (E_RNA) where: Base-Base interactions energy: -211.930 where: short stacking energy: -92.028 Base-Backbone interact. energy: -0.541 local terms energy: -101.685443 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -25.499 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -327.118297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.118297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.684065 (E_RNA) where: Base-Base interactions energy: -207.978 where: short stacking energy: -99.686 Base-Backbone interact. energy: 1.409 local terms energy: -121.115334 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -31.021 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -450.831439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.831439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.648624 (E_RNA) where: Base-Base interactions energy: -304.477 where: short stacking energy: -125.637 Base-Backbone interact. energy: -1.348 local terms energy: -148.823330 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -413.456763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.456763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.826722 (E_RNA) where: Base-Base interactions energy: -291.500 where: short stacking energy: -127.986 Base-Backbone interact. energy: -0.117 local terms energy: -123.209533 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -408.468869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.468869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.857534 (E_RNA) where: Base-Base interactions energy: -282.158 where: short stacking energy: -127.119 Base-Backbone interact. energy: -1.184 local terms energy: -128.516070 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 3.389 (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: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -403.942080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.942080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.654065 (E_RNA) where: Base-Base interactions energy: -270.758 where: short stacking energy: -117.414 Base-Backbone interact. energy: -0.745 local terms energy: -135.151149 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -402.170638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.170638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.971276 (E_RNA) where: Base-Base interactions energy: -265.399 where: short stacking energy: -110.849 Base-Backbone interact. energy: -3.328 local terms energy: -136.243912 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -380.164335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.164335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.189583 (E_RNA) where: Base-Base interactions energy: -265.783 where: short stacking energy: -117.587 Base-Backbone interact. energy: 0.265 local terms energy: -118.671216 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -316.600170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.600170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.167561 (E_RNA) where: Base-Base interactions energy: -205.646 where: short stacking energy: -90.043 Base-Backbone interact. energy: 0.137 local terms energy: -111.658505 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -22.820 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -312.545468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.545468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.812834 (E_RNA) where: Base-Base interactions energy: -200.187 where: short stacking energy: -88.324 Base-Backbone interact. energy: -0.186 local terms energy: -115.439566 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -19.788 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -314.607696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.607696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.454667 (E_RNA) where: Base-Base interactions energy: -203.868 where: short stacking energy: -83.399 Base-Backbone interact. energy: -0.170 local terms energy: -111.417040 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -22.409 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: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -307.568245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.568245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.204038 (E_RNA) where: Base-Base interactions energy: -208.052 where: short stacking energy: -89.960 Base-Backbone interact. energy: -0.370 local terms energy: -99.781949 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -22.477 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: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -446.136694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.136694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.471050 (E_RNA) where: Base-Base interactions energy: -297.360 where: short stacking energy: -129.610 Base-Backbone interact. energy: -1.232 local terms energy: -149.878717 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -413.986282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.986282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.891787 (E_RNA) where: Base-Base interactions energy: -287.527 where: short stacking energy: -110.886 Base-Backbone interact. energy: -0.840 local terms energy: -126.525252 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -28.893 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: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -411.377624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.377624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.785392 (E_RNA) where: Base-Base interactions energy: -282.231 where: short stacking energy: -123.099 Base-Backbone interact. energy: -0.844 local terms energy: -130.710542 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 2.408 (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: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -403.794813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.794813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.879424 (E_RNA) where: Base-Base interactions energy: -281.658 where: short stacking energy: -116.193 Base-Backbone interact. energy: -0.887 local terms energy: -124.334638 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 3.085 (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: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -409.611868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.611868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.591631 (E_RNA) where: Base-Base interactions energy: -277.279 where: short stacking energy: -124.356 Base-Backbone interact. energy: -2.429 local terms energy: -132.883020 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -385.864214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.864214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.210407 (E_RNA) where: Base-Base interactions energy: -257.673 where: short stacking energy: -107.096 Base-Backbone interact. energy: 0.317 local terms energy: -130.854987 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -324.479990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.479990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.788248 (E_RNA) where: Base-Base interactions energy: -207.975 where: short stacking energy: -86.379 Base-Backbone interact. energy: -0.464 local terms energy: -122.348974 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -21.911 Dist. restrs. and SS energy: 6.308 (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: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -309.055596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.055596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.901517 (E_RNA) where: Base-Base interactions energy: -213.065 where: short stacking energy: -91.205 Base-Backbone interact. energy: -0.352 local terms energy: -97.483783 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -11.664 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -21.580 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -305.185897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.185897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.027314 (E_RNA) where: Base-Base interactions energy: -210.842 where: short stacking energy: -93.061 Base-Backbone interact. energy: 0.585 local terms energy: -95.770647 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -20.468 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -288.597307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.597307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.464356 (E_RNA) where: Base-Base interactions energy: -186.499 where: short stacking energy: -93.981 Base-Backbone interact. energy: -0.543 local terms energy: -103.422087 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -19.112 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -440.975539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.975539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.681805 (E_RNA) where: Base-Base interactions energy: -299.895 where: short stacking energy: -136.037 Base-Backbone interact. energy: 0.425 local terms energy: -145.211424 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -417.397029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.397029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.200748 (E_RNA) where: Base-Base interactions energy: -278.724 where: short stacking energy: -120.367 Base-Backbone interact. energy: -0.143 local terms energy: -139.333873 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -33.235 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: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -415.908155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.908155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.022924 (E_RNA) where: Base-Base interactions energy: -289.374 where: short stacking energy: -123.745 Base-Backbone interact. energy: -0.469 local terms energy: -129.179716 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -400.989381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.989381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.665986 (E_RNA) where: Base-Base interactions energy: -270.235 where: short stacking energy: -128.261 Base-Backbone interact. energy: -0.255 local terms energy: -134.175972 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -395.672864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.672864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.375856 (E_RNA) where: Base-Base interactions energy: -278.471 where: short stacking energy: -110.127 Base-Backbone interact. energy: -1.122 local terms energy: -116.783040 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -29.115 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: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -380.297216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.297216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.614998 (E_RNA) where: Base-Base interactions energy: -263.900 where: short stacking energy: -120.808 Base-Backbone interact. energy: -0.071 local terms energy: -120.644006 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -323.806816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.806816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.075206 (E_RNA) where: Base-Base interactions energy: -220.618 where: short stacking energy: -80.369 Base-Backbone interact. energy: -0.518 local terms energy: -102.938845 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -15.758 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: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -324.999122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.999122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.905172 (E_RNA) where: Base-Base interactions energy: -202.708 where: short stacking energy: -90.627 Base-Backbone interact. energy: -0.229 local terms energy: -123.968284 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -31.286 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -306.910373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.910373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.761794 (E_RNA) where: Base-Base interactions energy: -204.234 where: short stacking energy: -86.730 Base-Backbone interact. energy: 2.302 local terms energy: -105.829713 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -13.569 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -263.020635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.020635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.356463 (E_RNA) where: Base-Base interactions energy: -162.453 where: short stacking energy: -78.223 Base-Backbone interact. energy: 0.157 local terms energy: -103.059945 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -20.577 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -431.259212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.259212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.214455 (E_RNA) where: Base-Base interactions energy: -290.895 where: short stacking energy: -127.273 Base-Backbone interact. energy: -1.090 local terms energy: -141.229906 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -444.051632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.051632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.051133 (E_RNA) where: Base-Base interactions energy: -308.305 where: short stacking energy: -128.215 Base-Backbone interact. energy: -2.879 local terms energy: -135.867296 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -420.138936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.138936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.506730 (E_RNA) where: Base-Base interactions energy: -285.230 where: short stacking energy: -138.474 Base-Backbone interact. energy: -0.030 local terms energy: -138.246813 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -410.831879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.831879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.734690 (E_RNA) where: Base-Base interactions energy: -283.929 where: short stacking energy: -120.672 Base-Backbone interact. energy: -0.005 local terms energy: -130.801218 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -391.479087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.479087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.712437 (E_RNA) where: Base-Base interactions energy: -259.017 where: short stacking energy: -106.997 Base-Backbone interact. energy: -0.302 local terms energy: -132.393945 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -33.186 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: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -380.749058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.749058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.754978 (E_RNA) where: Base-Base interactions energy: -262.576 where: short stacking energy: -114.809 Base-Backbone interact. energy: 1.502 local terms energy: -123.681289 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -327.177150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.177150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.211242 (E_RNA) where: Base-Base interactions energy: -210.247 where: short stacking energy: -98.892 Base-Backbone interact. energy: -0.780 local terms energy: -119.184687 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -31.855 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -324.820764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.820764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.774779 (E_RNA) where: Base-Base interactions energy: -228.201 where: short stacking energy: -94.119 Base-Backbone interact. energy: 1.360 local terms energy: -99.934093 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -28.375 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -303.040381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.040381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.528387 (E_RNA) where: Base-Base interactions energy: -195.629 where: short stacking energy: -93.845 Base-Backbone interact. energy: 0.148 local terms energy: -115.046819 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 7.488 (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: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -286.530685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.530685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.718424 (E_RNA) where: Base-Base interactions energy: -193.223 where: short stacking energy: -79.049 Base-Backbone interact. energy: -0.140 local terms energy: -101.355745 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -15.248 Dist. restrs. and SS energy: 8.188 (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: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -428.272476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.272476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.077888 (E_RNA) where: Base-Base interactions energy: -295.694 where: short stacking energy: -134.765 Base-Backbone interact. energy: -0.222 local terms energy: -136.162325 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 3.805 (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: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -420.842184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.842184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.453053 (E_RNA) where: Base-Base interactions energy: -283.874 where: short stacking energy: -124.487 Base-Backbone interact. energy: -0.923 local terms energy: -138.656348 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -34.584 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -429.559430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.559430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.437697 (E_RNA) where: Base-Base interactions energy: -289.188 where: short stacking energy: -117.907 Base-Backbone interact. energy: -1.605 local terms energy: -142.643944 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -406.933806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.933806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.844144 (E_RNA) where: Base-Base interactions energy: -272.901 where: short stacking energy: -118.198 Base-Backbone interact. energy: -1.083 local terms energy: -135.860363 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -385.525013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.525013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.140279 (E_RNA) where: Base-Base interactions energy: -269.950 where: short stacking energy: -122.280 Base-Backbone interact. energy: -0.111 local terms energy: -116.079376 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -362.734925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.734925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.039391 (E_RNA) where: Base-Base interactions energy: -237.704 where: short stacking energy: -112.362 Base-Backbone interact. energy: 2.048 local terms energy: -127.383403 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -375.211724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.211724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.188490 (E_RNA) where: Base-Base interactions energy: -260.175 where: short stacking energy: -108.570 Base-Backbone interact. energy: 0.864 local terms energy: -118.876731 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -336.317405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.317405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.474062 (E_RNA) where: Base-Base interactions energy: -213.274 where: short stacking energy: -92.086 Base-Backbone interact. energy: -1.560 local terms energy: -121.639673 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -26.651 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: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -307.708718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.708718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.197747 (E_RNA) where: Base-Base interactions energy: -207.697 where: short stacking energy: -100.205 Base-Backbone interact. energy: 1.129 local terms energy: -103.629276 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -308.743765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.743765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.629465 (E_RNA) where: Base-Base interactions energy: -205.655 where: short stacking energy: -98.064 Base-Backbone interact. energy: -0.032 local terms energy: -108.942741 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -31.046 Dist. restrs. and SS energy: 5.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -427.465961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.465961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.739200 (E_RNA) where: Base-Base interactions energy: -294.469 where: short stacking energy: -123.905 Base-Backbone interact. energy: -0.816 local terms energy: -133.454915 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -29.209 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -418.245999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.245999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.485551 (E_RNA) where: Base-Base interactions energy: -282.902 where: short stacking energy: -125.848 Base-Backbone interact. energy: -0.692 local terms energy: -137.892231 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -422.500409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.500409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.703225 (E_RNA) where: Base-Base interactions energy: -293.782 where: short stacking energy: -119.861 Base-Backbone interact. energy: -1.064 local terms energy: -130.857435 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -412.815755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.815755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.312405 (E_RNA) where: Base-Base interactions energy: -284.576 where: short stacking energy: -114.678 Base-Backbone interact. energy: -0.834 local terms energy: -130.902541 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -32.218 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -356.401394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.401394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.068905 (E_RNA) where: Base-Base interactions energy: -223.982 where: short stacking energy: -99.628 Base-Backbone interact. energy: -0.024 local terms energy: -133.062732 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -390.564953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.564953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.646438 (E_RNA) where: Base-Base interactions energy: -280.595 where: short stacking energy: -112.309 Base-Backbone interact. energy: -0.473 local terms energy: -110.578503 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -24.993 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: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -369.641275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.641275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.776995 (E_RNA) where: Base-Base interactions energy: -249.350 where: short stacking energy: -107.599 Base-Backbone interact. energy: -1.705 local terms energy: -120.721541 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -310.952614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.952614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.845613 (E_RNA) where: Base-Base interactions energy: -202.002 where: short stacking energy: -88.926 Base-Backbone interact. energy: -0.167 local terms energy: -109.676216 where: bonds (distance) C4'-P energy: -9.997 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -303.705546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.705546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.175342 (E_RNA) where: Base-Base interactions energy: -201.308 where: short stacking energy: -90.593 Base-Backbone interact. energy: -0.035 local terms energy: -102.832445 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -19.899 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: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -314.150799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.150799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.659068 (E_RNA) where: Base-Base interactions energy: -198.234 where: short stacking energy: -91.907 Base-Backbone interact. energy: -0.860 local terms energy: -116.564903 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -23.706 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -437.348864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.348864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.564987 (E_RNA) where: Base-Base interactions energy: -300.732 where: short stacking energy: -125.084 Base-Backbone interact. energy: -2.197 local terms energy: -135.636542 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -432.113090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.113090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.512454 (E_RNA) where: Base-Base interactions energy: -299.058 where: short stacking energy: -127.028 Base-Backbone interact. energy: -1.217 local terms energy: -135.237654 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -419.599739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.599739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.163487 (E_RNA) where: Base-Base interactions energy: -292.546 where: short stacking energy: -126.298 Base-Backbone interact. energy: -0.145 local terms energy: -130.472833 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -361.584215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.584215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.258578 (E_RNA) where: Base-Base interactions energy: -225.417 where: short stacking energy: -116.328 Base-Backbone interact. energy: -0.175 local terms energy: -136.667056 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -32.106 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: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -397.327128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.327128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.137587 (E_RNA) where: Base-Base interactions energy: -271.468 where: short stacking energy: -113.567 Base-Backbone interact. energy: -0.135 local terms energy: -128.534445 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -381.775515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.775515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.453835 (E_RNA) where: Base-Base interactions energy: -268.006 where: short stacking energy: -104.894 Base-Backbone interact. energy: -0.798 local terms energy: -116.649906 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -378.483769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.483769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.781137 (E_RNA) where: Base-Base interactions energy: -264.036 where: short stacking energy: -101.201 Base-Backbone interact. energy: -0.928 local terms energy: -116.817282 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -324.715868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.715868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.579179 (E_RNA) where: Base-Base interactions energy: -206.879 where: short stacking energy: -106.974 Base-Backbone interact. energy: -0.070 local terms energy: -118.629880 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -32.297 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -301.720453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.720453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.458312 (E_RNA) where: Base-Base interactions energy: -199.979 where: short stacking energy: -95.399 Base-Backbone interact. energy: -1.119 local terms energy: -103.360902 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -19.283 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -319.907673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.907673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.452308 (E_RNA) where: Base-Base interactions energy: -216.489 where: short stacking energy: -91.069 Base-Backbone interact. energy: 0.127 local terms energy: -104.090019 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -25.265 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -435.133364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.133364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.368957 (E_RNA) where: Base-Base interactions energy: -295.238 where: short stacking energy: -127.121 Base-Backbone interact. energy: -1.305 local terms energy: -139.826040 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -431.598619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.598619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.349007 (E_RNA) where: Base-Base interactions energy: -304.275 where: short stacking energy: -132.563 Base-Backbone interact. energy: -1.997 local terms energy: -129.076687 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -412.597446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.597446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.805323 (E_RNA) where: Base-Base interactions energy: -275.923 where: short stacking energy: -134.801 Base-Backbone interact. energy: 0.566 local terms energy: -141.447889 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 4.208 (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: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -399.160546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.160546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.156302 (E_RNA) where: Base-Base interactions energy: -264.965 where: short stacking energy: -109.039 Base-Backbone interact. energy: 0.036 local terms energy: -137.227225 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -375.335800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.335800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.658700 (E_RNA) where: Base-Base interactions energy: -264.978 where: short stacking energy: -117.258 Base-Backbone interact. energy: -0.557 local terms energy: -113.123387 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -30.746 Dist. restrs. and SS energy: 3.323 (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: 494 Temperature: 1.150000 Total energy: -378.033323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.033323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.142859 (E_RNA) where: Base-Base interactions energy: -268.710 where: short stacking energy: -124.024 Base-Backbone interact. energy: -0.957 local terms energy: -112.475977 where: bonds (distance) C4'-P energy: -12.063 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -29.453 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -380.935500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.935500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.482980 (E_RNA) where: Base-Base interactions energy: -260.153 where: short stacking energy: -105.530 Base-Backbone interact. energy: -1.649 local terms energy: -123.681678 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -35.056 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: 494 Temperature: 1.250000 Total energy: -334.596252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.596252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.430573 (E_RNA) where: Base-Base interactions energy: -225.251 where: short stacking energy: -104.552 Base-Backbone interact. energy: -0.030 local terms energy: -111.149135 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -25.561 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -301.528052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.528052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.531988 (E_RNA) where: Base-Base interactions energy: -190.235 where: short stacking energy: -86.482 Base-Backbone interact. energy: 1.676 local terms energy: -114.972455 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -292.677582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.677582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.573224 (E_RNA) where: Base-Base interactions energy: -201.996 where: short stacking energy: -77.604 Base-Backbone interact. energy: 0.246 local terms energy: -92.822693 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -22.896 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -420.599402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.599402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.482442 (E_RNA) where: Base-Base interactions energy: -282.642 where: short stacking energy: -109.799 Base-Backbone interact. energy: -0.202 local terms energy: -138.637826 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -31.305 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -429.050508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.050508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.446858 (E_RNA) where: Base-Base interactions energy: -287.056 where: short stacking energy: -126.879 Base-Backbone interact. energy: -1.942 local terms energy: -143.449153 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -428.148238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.148238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.768737 (E_RNA) where: Base-Base interactions energy: -299.050 where: short stacking energy: -127.441 Base-Backbone interact. energy: -0.854 local terms energy: -131.864241 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -401.338158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.338158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.222757 (E_RNA) where: Base-Base interactions energy: -278.474 where: short stacking energy: -120.494 Base-Backbone interact. energy: -0.076 local terms energy: -126.672494 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -34.192 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -395.153490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.153490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.044249 (E_RNA) where: Base-Base interactions energy: -272.016 where: short stacking energy: -113.261 Base-Backbone interact. energy: -0.923 local terms energy: -126.104653 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -31.962 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -374.924141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.924141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.382675 (E_RNA) where: Base-Base interactions energy: -258.010 where: short stacking energy: -113.844 Base-Backbone interact. energy: -0.623 local terms energy: -120.749804 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -372.815705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.815705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.611846 (E_RNA) where: Base-Base interactions energy: -260.601 where: short stacking energy: -97.519 Base-Backbone interact. energy: -0.124 local terms energy: -115.886318 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -322.772037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.772037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.277064 (E_RNA) where: Base-Base interactions energy: -216.106 where: short stacking energy: -93.520 Base-Backbone interact. energy: -0.463 local terms energy: -106.707891 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -18.422 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -313.223047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.223047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.733217 (E_RNA) where: Base-Base interactions energy: -210.988 where: short stacking energy: -93.519 Base-Backbone interact. energy: -0.233 local terms energy: -104.511917 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -18.754 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -299.079246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.079246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.235042 (E_RNA) where: Base-Base interactions energy: -200.526 where: short stacking energy: -97.073 Base-Backbone interact. energy: 0.147 local terms energy: -103.856310 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -22.600 Dist. restrs. and SS energy: 5.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -433.385313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.385313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.706562 (E_RNA) where: Base-Base interactions energy: -291.677 where: short stacking energy: -127.408 Base-Backbone interact. energy: -1.040 local terms energy: -141.989719 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -415.188245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.188245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.215821 (E_RNA) where: Base-Base interactions energy: -297.938 where: short stacking energy: -124.052 Base-Backbone interact. energy: -1.185 local terms energy: -119.093268 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 3.028 (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: 496 Temperature: 1.000000 Total energy: -412.043314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.043314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.223852 (E_RNA) where: Base-Base interactions energy: -280.589 where: short stacking energy: -120.939 Base-Backbone interact. energy: -0.128 local terms energy: -135.506669 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 4.181 (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: 496 Temperature: 1.050000 Total energy: -415.283900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.283900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.921153 (E_RNA) where: Base-Base interactions energy: -284.413 where: short stacking energy: -131.063 Base-Backbone interact. energy: -0.163 local terms energy: -134.344806 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -389.446794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.446794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.754191 (E_RNA) where: Base-Base interactions energy: -272.864 where: short stacking energy: -100.448 Base-Backbone interact. energy: -1.740 local terms energy: -119.150920 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -26.224 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -377.343593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.343593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.888255 (E_RNA) where: Base-Base interactions energy: -254.051 where: short stacking energy: -114.510 Base-Backbone interact. energy: -0.658 local terms energy: -127.179272 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -341.448942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.448942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.430641 (E_RNA) where: Base-Base interactions energy: -222.284 where: short stacking energy: -99.245 Base-Backbone interact. energy: -0.169 local terms energy: -119.977393 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -29.339 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -348.244684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.244684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.193018 (E_RNA) where: Base-Base interactions energy: -253.711 where: short stacking energy: -108.543 Base-Backbone interact. energy: -0.713 local terms energy: -96.769110 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -21.194 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -313.863660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.863660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.274020 (E_RNA) where: Base-Base interactions energy: -208.065 where: short stacking energy: -86.146 Base-Backbone interact. energy: -0.652 local terms energy: -105.557024 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -22.957 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: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -294.761113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.761113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.080132 (E_RNA) where: Base-Base interactions energy: -202.997 where: short stacking energy: -86.613 Base-Backbone interact. energy: 0.900 local terms energy: -95.983144 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -25.189 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -436.683788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.683788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.458665 (E_RNA) where: Base-Base interactions energy: -299.839 where: short stacking energy: -123.057 Base-Backbone interact. energy: -1.733 local terms energy: -135.886624 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -416.523733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.523733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.403537 (E_RNA) where: Base-Base interactions energy: -283.099 where: short stacking energy: -120.169 Base-Backbone interact. energy: -1.070 local terms energy: -136.234722 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -426.059221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.059221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.847486 (E_RNA) where: Base-Base interactions energy: -301.148 where: short stacking energy: -115.924 Base-Backbone interact. energy: -1.562 local terms energy: -127.137954 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -418.779015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.779015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.808613 (E_RNA) where: Base-Base interactions energy: -285.211 where: short stacking energy: -121.087 Base-Backbone interact. energy: -1.288 local terms energy: -133.309770 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -396.619002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.619002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.420367 (E_RNA) where: Base-Base interactions energy: -271.856 where: short stacking energy: -127.435 Base-Backbone interact. energy: -0.030 local terms energy: -128.534352 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -377.718363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.718363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.626021 (E_RNA) where: Base-Base interactions energy: -264.321 where: short stacking energy: -117.871 Base-Backbone interact. energy: -1.320 local terms energy: -115.985478 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 3.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -331.835166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.835166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.718142 (E_RNA) where: Base-Base interactions energy: -224.445 where: short stacking energy: -97.264 Base-Backbone interact. energy: -0.130 local terms energy: -108.143221 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -22.433 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -336.118245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.118245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.528776 (E_RNA) where: Base-Base interactions energy: -220.573 where: short stacking energy: -98.866 Base-Backbone interact. energy: -0.082 local terms energy: -115.874263 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -28.365 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: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -312.927590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.927590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.264883 (E_RNA) where: Base-Base interactions energy: -201.334 where: short stacking energy: -88.615 Base-Backbone interact. energy: -0.028 local terms energy: -112.902852 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -292.262182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.262182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.335121 (E_RNA) where: Base-Base interactions energy: -203.494 where: short stacking energy: -94.338 Base-Backbone interact. energy: -0.276 local terms energy: -89.564969 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: -19.828 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -439.475191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.475191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.336610 (E_RNA) where: Base-Base interactions energy: -298.174 where: short stacking energy: -120.608 Base-Backbone interact. energy: -0.646 local terms energy: -141.516464 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -34.566 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: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -414.329413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.329413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.475766 (E_RNA) where: Base-Base interactions energy: -293.616 where: short stacking energy: -131.267 Base-Backbone interact. energy: -0.277 local terms energy: -123.582881 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -33.672 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -418.443945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.443945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.535109 (E_RNA) where: Base-Base interactions energy: -285.572 where: short stacking energy: -113.686 Base-Backbone interact. energy: -1.049 local terms energy: -132.913623 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -433.557506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.557506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.697356 (E_RNA) where: Base-Base interactions energy: -305.237 where: short stacking energy: -122.562 Base-Backbone interact. energy: -2.863 local terms energy: -128.597344 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 3.140 (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: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -401.410078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.410078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.613317 (E_RNA) where: Base-Base interactions energy: -282.507 where: short stacking energy: -121.861 Base-Backbone interact. energy: -0.637 local terms energy: -122.470084 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -31.598 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -372.177084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.177084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.941504 (E_RNA) where: Base-Base interactions energy: -260.808 where: short stacking energy: -96.354 Base-Backbone interact. energy: 5.934 local terms energy: -121.067455 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -353.215351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.215351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.656474 (E_RNA) where: Base-Base interactions energy: -230.067 where: short stacking energy: -87.546 Base-Backbone interact. energy: -0.420 local terms energy: -123.169173 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -28.409 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: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -321.564965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.564965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.907613 (E_RNA) where: Base-Base interactions energy: -213.344 where: short stacking energy: -85.703 Base-Backbone interact. energy: -0.921 local terms energy: -108.642029 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -17.735 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -318.532699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.532699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.685334 (E_RNA) where: Base-Base interactions energy: -210.399 where: short stacking energy: -98.137 Base-Backbone interact. energy: -0.814 local terms energy: -109.471599 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -25.214 Dist. restrs. and SS energy: 2.153 (S_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: 498 Temperature: 1.350000 Total energy: -307.480683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.480683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.056654 (E_RNA) where: Base-Base interactions energy: -197.957 where: short stacking energy: -91.933 Base-Backbone interact. energy: 0.159 local terms energy: -110.259009 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -29.929 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: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -420.225547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.225547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.685397 (E_RNA) where: Base-Base interactions energy: -287.102 where: short stacking energy: -111.733 Base-Backbone interact. energy: -1.499 local terms energy: -132.084513 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -35.215 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: 2, replica: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -419.822888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.822888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.268256 (E_RNA) where: Base-Base interactions energy: -291.698 where: short stacking energy: -113.322 Base-Backbone interact. energy: -0.406 local terms energy: -129.164906 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -413.874978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.874978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.405383 (E_RNA) where: Base-Base interactions energy: -272.525 where: short stacking energy: -118.293 Base-Backbone interact. energy: -0.259 local terms energy: -144.621661 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -389.173821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.173821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.998402 (E_RNA) where: Base-Base interactions energy: -264.611 where: short stacking energy: -115.648 Base-Backbone interact. energy: -0.278 local terms energy: -127.109435 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -399.927034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.927034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.701623 (E_RNA) where: Base-Base interactions energy: -272.821 where: short stacking energy: -113.297 Base-Backbone interact. energy: -0.139 local terms energy: -130.741394 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -381.327490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.327490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.442147 (E_RNA) where: Base-Base interactions energy: -260.967 where: short stacking energy: -106.201 Base-Backbone interact. energy: 2.714 local terms energy: -124.189278 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -26.485 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -362.161537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.161537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.410609 (E_RNA) where: Base-Base interactions energy: -239.658 where: short stacking energy: -105.909 Base-Backbone interact. energy: 0.842 local terms energy: -123.594799 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -33.391 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: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -311.058715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.058715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.791707 (E_RNA) where: Base-Base interactions energy: -200.807 where: short stacking energy: -91.155 Base-Backbone interact. energy: 3.034 local terms energy: -117.018392 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -307.603939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.603939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.132987 (E_RNA) where: Base-Base interactions energy: -196.080 where: short stacking energy: -95.035 Base-Backbone interact. energy: -0.975 local terms energy: -114.078329 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -332.286571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.286571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.958623 (E_RNA) where: Base-Base interactions energy: -215.882 where: short stacking energy: -93.355 Base-Backbone interact. energy: -3.017 local terms energy: -114.059532 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -25.241 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/test-de901002_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: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -434.589758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.589758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.427097 (E_RNA) where: Base-Base interactions energy: -300.828 where: short stacking energy: -123.615 Base-Backbone interact. energy: -0.114 local terms energy: -134.486003 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -422.810825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.810825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.165162 (E_RNA) where: Base-Base interactions energy: -290.509 where: short stacking energy: -117.440 Base-Backbone interact. energy: -0.232 local terms energy: -132.424432 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -414.106005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.106005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.139336 (E_RNA) where: Base-Base interactions energy: -282.373 where: short stacking energy: -126.043 Base-Backbone interact. energy: 1.675 local terms energy: -136.441251 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -387.662027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.662027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.076120 (E_RNA) where: Base-Base interactions energy: -274.564 where: short stacking energy: -115.349 Base-Backbone interact. energy: 0.577 local terms energy: -117.089076 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 3.414 (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: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -395.905689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.905689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.857331 (E_RNA) where: Base-Base interactions energy: -273.816 where: short stacking energy: -113.267 Base-Backbone interact. energy: -0.461 local terms energy: -125.580354 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -31.509 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -368.597526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.597526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.549523 (E_RNA) where: Base-Base interactions energy: -251.357 where: short stacking energy: -93.624 Base-Backbone interact. energy: -1.063 local terms energy: -117.129412 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -24.300 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -342.917443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.917443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.845953 (E_RNA) where: Base-Base interactions energy: -222.471 where: short stacking energy: -101.121 Base-Backbone interact. energy: -0.190 local terms energy: -121.184695 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -30.325 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -327.339021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.339021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.561972 (E_RNA) where: Base-Base interactions energy: -221.408 where: short stacking energy: -86.461 Base-Backbone interact. energy: 0.647 local terms energy: -107.800625 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -23.194 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -314.425383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.425383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.379200 (E_RNA) where: Base-Base interactions energy: -204.556 where: short stacking energy: -102.102 Base-Backbone interact. energy: -1.070 local terms energy: -110.753198 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -25.738 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -336.841973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.841973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.411072 (E_RNA) where: Base-Base interactions energy: -239.838 where: short stacking energy: -91.934 Base-Backbone interact. energy: -0.130 local terms energy: -97.443186 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -22.872 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)